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

C13H23N3O4S — CID 57148303

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-8(14)12(18)16-6-3-4-10(16)11(17)15-9(13(19)20)5-7-21-2/h8-10H,3-7,14H2,1-2H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyBHTBAVZSZCQZPT-GUBZILKMSA-N
MW317.41 g/mol
LogP-0.35
Rot. Bonds7

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

(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 57148303) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID57148303
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-8(14)12(18)16-6-3-4-10(16)11(17)15-9(13(19)20)5-7-21-2/h8-10H,3-7,14H2,1-2H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyBHTBAVZSZCQZPT-GUBZILKMSA-N
XLogP-0.35
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 57148303) is (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BHTBAVZSZCQZPT-GUBZILKMSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-8(14)12(18)16-6-3-4-10(16)11(17)15-9(13(19)20)5-7-21-2/h8-10H,3-7,14H2,1-2H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.41 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57148303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).