(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

C27H39N5O11 — CID 158041613

IUPAC(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
SMILESC[C@@H](O)[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H12N2O2.C9H11NO3.C4H9NO3.C3H7NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t9-;8-;2-,3+;2-/m0010/s1
InChIKeyFIKORXGSFMSNQM-QLXFNVKNSA-N
MW609.63 g/mol
LogP-1.36
Rot. Bonds10

About (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

(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 (PubChem CID 158041613) has the molecular formula C27H39N5O11 and a molecular weight of 609.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158041613
Molecular FormulaC27H39N5O11
Molecular Weight609.63 g/mol
Exact Mass609.26
IUPAC Name(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
SMILESC[C@@H](O)[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H12N2O2.C9H11NO3.C4H9NO3.C3H7NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t9-;8-;2-,3+;2-/m0010/s1
InChIKeyFIKORXGSFMSNQM-QLXFNVKNSA-N
XLogP-1.36
TPSA329.76 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 5-1.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 67565761
2-aminobutanedioic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174969857
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 174890903
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19941214
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19941612
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is FIKORXGSFMSNQM-QLXFNVKNSA-N. The full InChI is InChI=1S/C11H12N2O2.C9H11NO3.C4H9NO3.C3H7NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t9-;8-;2-,3+;2-/m0010/s1.
What are the key properties of (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?
(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 has a molecular weight of 609.63 g/mol, XLogP of -1.36, 10 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158041613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).