(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C13H23N3O5S — CID 145457049

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H23N3O5S/c1-22-6-4-8(14)12(19)16-5-2-3-10(16)11(18)15-9(7-17)13(20)21/h8-10,17H,2-7,14H2,1H3,(H,15,18)(H,20,21)/t8-,9-,10-/m0/s1
InChIKeyNHXXGBXJTLRGJI-GUBZILKMSA-N
MW333.41 g/mol
LogP-1.38
Rot. Bonds8

About (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 145457049) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID145457049
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H23N3O5S/c1-22-6-4-8(14)12(19)16-5-2-3-10(16)11(18)15-9(7-17)13(20)21/h8-10,17H,2-7,14H2,1H3,(H,15,18)(H,20,21)/t8-,9-,10-/m0/s1
InChIKeyNHXXGBXJTLRGJI-GUBZILKMSA-N
XLogP-1.38
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 145457049) is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is NHXXGBXJTLRGJI-GUBZILKMSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-22-6-4-8(14)12(19)16-5-2-3-10(16)11(18)15-9(7-17)13(20)21/h8-10,17H,2-7,14H2,1H3,(H,15,18)(H,20,21)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 333.41 g/mol, XLogP of -1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145457049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).