(2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

C13H21N3O5S — CID 44560285

IUPAC(2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C13H21N3O5S/c1-7(11(18)15-9(6-22)13(20)21)14-12(19)10-4-3-5-16(10)8(2)17/h7,9-10,22H,3-6H2,1-2H3,(H,14,19)(H,15,18)(H,20,21)/t7-,9-,10-/m0/s1
InChIKeyYFMHBFVZXDWWRU-HGNGGELXSA-N
MW331.39 g/mol
LogP-1.00
Rot. Bonds6

About (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 44560285) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID44560285
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C13H21N3O5S/c1-7(11(18)15-9(6-22)13(20)21)14-12(19)10-4-3-5-16(10)8(2)17/h7,9-10,22H,3-6H2,1-2H3,(H,14,19)(H,15,18)(H,20,21)/t7-,9-,10-/m0/s1
InChIKeyYFMHBFVZXDWWRU-HGNGGELXSA-N
XLogP-1.00
TPSA115.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic 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 (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 44560285) is (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is YFMHBFVZXDWWRU-HGNGGELXSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-7(11(18)15-9(6-22)13(20)21)14-12(19)10-4-3-5-16(10)8(2)17/h7,9-10,22H,3-6H2,1-2H3,(H,14,19)(H,15,18)(H,20,21)/t7-,9-,10-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 331.39 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 44560285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).