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

C15H27N3O4S2 — CID 145457048

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C15H27N3O4S2/c1-23-8-5-10(16)14(20)18-7-3-4-12(18)13(19)17-11(15(21)22)6-9-24-2/h10-12H,3-9,16H2,1-2H3,(H,17,19)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyFNYBIOGBMWFQRJ-SRVKXCTJSA-N
MW377.53 g/mol
LogP0.38
Rot. Bonds10

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

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145457048) has the molecular formula C15H27N3O4S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145457048
Molecular FormulaC15H27N3O4S2
Molecular Weight377.53 g/mol
Exact Mass377.14
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C15H27N3O4S2/c1-23-8-5-10(16)14(20)18-7-3-4-12(18)13(19)17-11(15(21)22)6-9-24-2/h10-12H,3-9,16H2,1-2H3,(H,17,19)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyFNYBIOGBMWFQRJ-SRVKXCTJSA-N
XLogP0.38
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 145457048) is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FNYBIOGBMWFQRJ-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27N3O4S2/c1-23-8-5-10(16)14(20)18-7-3-4-12(18)13(19)17-11(15(21)22)6-9-24-2/h10-12H,3-9,16H2,1-2H3,(H,17,19)(H,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 377.53 g/mol, XLogP of 0.38, 10 rotatable bonds, 3 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]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145457048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).