(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C44H66N8O14S — CID 158311210

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccncc1
InChIInChI=1S/C17H17N3O2.C9H11NO3.C5H11NO2S.C5H9NO2.C5H11NO2.C3H7NO3/c21-17(22)16(19-10-12-5-7-18-8-6-12)9-13-11-20-15-4-2-1-3-14(13)15;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;4-2(1-5)3(6)7/h1-8,11,16,19-20H,9-10H2,(H,21,22);1-4,8,11H,5,10H2,(H,12,13);4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t16-;8-;3*4-;2-/m000000/s1
InChIKeyGNRXRYJCLHIGOO-RIWQMGGJSA-N
MW963.12 g/mol
LogP1.11
Rot. Bonds18

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 158311210) has the molecular formula C44H66N8O14S and a molecular weight of 963.12 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID158311210
Molecular FormulaC44H66N8O14S
Molecular Weight963.12 g/mol
Exact Mass962.44
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccncc1
InChIInChI=1S/C17H17N3O2.C9H11NO3.C5H11NO2S.C5H9NO2.C5H11NO2.C3H7NO3/c21-17(22)16(19-10-12-5-7-18-8-6-12)9-13-11-20-15-4-2-1-3-14(13)15;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;4-2(1-5)3(6)7/h1-8,11,16,19-20H,9-10H2,(H,21,22);1-4,8,11H,5,10H2,(H,12,13);4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t16-;8-;3*4-;2-/m000000/s1
InChIKeyGNRXRYJCLHIGOO-RIWQMGGJSA-N
XLogP1.11
TPSA421.08 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.12
LogP ≤ 51.11
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 158041613
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid
CID 173286897
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;2,4-diamino-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175227843
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174420454
2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid
CID 68508786
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18750264
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19951861
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18312216
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19951462
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301389
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 19955123
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18312614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 158311210) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccncc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is GNRXRYJCLHIGOO-RIWQMGGJSA-N. The full InChI is InChI=1S/C17H17N3O2.C9H11NO3.C5H11NO2S.C5H9NO2.C5H11NO2.C3H7NO3/c21-17(22)16(19-10-12-5-7-18-8-6-12)9-13-11-20-15-4-2-1-3-14(13)15;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;4-2(1-5)3(6)7/h1-8,11,16,19-20H,9-10H2,(H,21,22);1-4,8,11H,5,10H2,(H,12,13);4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t16-;8-;3*4-;2-/m000000/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 963.12 g/mol, XLogP of 1.11, 18 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-3-(1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158311210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).