(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid

C27H34N4O8S2 — CID 161370240

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)O.N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC[C@H]1C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C19H16N2O3S.C5H11NO2S.C3H7NO3/c20-12-13-6-1-3-9-16(13)25-17-10-4-2-7-14(17)18(22)21-11-5-8-15(21)19(23)24;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h1-4,6-7,9-10,15H,5,8,11H2,(H,23,24);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t15-;4-;2-/m000/s1
InChIKeyVQJGUCLBIYVNTN-ICQHTHDHSA-N
MW606.72 g/mol
LogP1.94
Rot. Bonds10

About (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid

(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 161370240) has the molecular formula C27H34N4O8S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID161370240
Molecular FormulaC27H34N4O8S2
Molecular Weight606.72 g/mol
Exact Mass606.18
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)O.N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC[C@H]1C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C19H16N2O3S.C5H11NO2S.C3H7NO3/c20-12-13-6-1-3-9-16(13)25-17-10-4-2-7-14(17)18(22)21-11-5-8-15(21)19(23)24;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h1-4,6-7,9-10,15H,5,8,11H2,(H,23,24);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t15-;4-;2-/m000/s1
InChIKeyVQJGUCLBIYVNTN-ICQHTHDHSA-N
XLogP1.94
TPSA228.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid
CID 158481267
(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78920221
2-(2-cyanophenyl)sulfanyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]benzamide
CID 60576162
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 82179126
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832648
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158995174
1-[2-(2-cyanophenyl)sulfanylbenzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779541
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid (CID 161370240) is (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](N)C(=O)O.N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC[C@H]1C(=O)O.N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VQJGUCLBIYVNTN-ICQHTHDHSA-N. The full InChI is InChI=1S/C19H16N2O3S.C5H11NO2S.C3H7NO3/c20-12-13-6-1-3-9-16(13)25-17-10-4-2-7-14(17)18(22)21-11-5-8-15(21)19(23)24;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h1-4,6-7,9-10,15H,5,8,11H2,(H,23,24);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t15-;4-;2-/m000/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 606.72 g/mol, XLogP of 1.94, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161370240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).