(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid

C13H23N3O4S — CID 145457529

IUPAC(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-8(13(19)20)15-12(18)10(5-7-21-2)16-11(17)9-4-3-6-14-9/h8-10,14H,3-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyHBBBLSVBQGZKOZ-GUBZILKMSA-N
MW317.41 g/mol
LogP-0.43
Rot. Bonds8

About (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid

(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid (PubChem CID 145457529) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
PubChem CID145457529
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-8(13(19)20)15-12(18)10(5-7-21-2)16-11(17)9-4-3-6-14-9/h8-10,14H,3-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyHBBBLSVBQGZKOZ-GUBZILKMSA-N
XLogP-0.43
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid (CID 145457529) is (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid?
The InChIKey is HBBBLSVBQGZKOZ-GUBZILKMSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-8(13(19)20)15-12(18)10(5-7-21-2)16-11(17)9-4-3-6-14-9/h8-10,14H,3-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 317.41 g/mol, XLogP of -0.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 145457529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).