(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid

C19H33N3O8S — CID 158481267

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid
SMILESCCCC#CC(=O)N1CCC[C@H]1C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H15NO3.C5H11NO2S.C3H7NO3/c1-2-3-4-7-10(13)12-8-5-6-9(12)11(14)15;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h9H,2-3,5-6,8H2,1H3,(H,14,15);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t9-;4-;2-/m000/s1
InChIKeyHHNVKEPMFIULHC-XIQASFANSA-N
MW463.55 g/mol
LogP-0.59
Rot. Bonds8

About (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid

(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid (PubChem CID 158481267) has the molecular formula C19H33N3O8S and a molecular weight of 463.55 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid
PubChem CID158481267
Molecular FormulaC19H33N3O8S
Molecular Weight463.55 g/mol
Exact Mass463.20
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid
SMILESCCCC#CC(=O)N1CCC[C@H]1C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H15NO3.C5H11NO2S.C3H7NO3/c1-2-3-4-7-10(13)12-8-5-6-9(12)11(14)15;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h9H,2-3,5-6,8H2,1H3,(H,14,15);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t9-;4-;2-/m000/s1
InChIKeyHHNVKEPMFIULHC-XIQASFANSA-N
XLogP-0.59
TPSA204.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid
CID 161370240
2-amino-3-hydroxypropanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 22104052
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19999732
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18251604
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18743754
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742096
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19999813
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145456866
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11575933
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 19999421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid (CID 158481267) is (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid is CCCC#CC(=O)N1CCC[C@H]1C(=O)O.CSCC[C@H](N)C(=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-hex-2-ynoylpyrrolidine-2-carboxylic acid?
The InChIKey is HHNVKEPMFIULHC-XIQASFANSA-N. The full InChI is InChI=1S/C11H15NO3.C5H11NO2S.C3H7NO3/c1-2-3-4-7-10(13)12-8-5-6-9(12)11(14)15;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h9H,2-3,5-6,8H2,1H3,(H,14,15);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t9-;4-;2-/m000/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid?
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-hex-2-ynoylpyrrolidine-2-carboxylic acid has a molecular weight of 463.55 g/mol, XLogP of -0.59, 8 rotatable bonds, 6 hydrogen bond donors, and 8 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-hex-2-ynoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158481267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).