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

C16H29N3O4S — CID 145457539

IUPAC(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H29N3O4S/c1-10(2)9-13(16(22)23)19-15(21)12(6-8-24-3)18-14(20)11-5-4-7-17-11/h10-13,17H,4-9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyRPLMFKUKFZOTER-AVGNSLFASA-N
MW359.49 g/mol
LogP0.59
Rot. Bonds10

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

(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid (PubChem CID 145457539) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
PubChem CID145457539
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Name(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H29N3O4S/c1-10(2)9-13(16(22)23)19-15(21)12(6-8-24-3)18-14(20)11-5-4-7-17-11/h10-13,17H,4-9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyRPLMFKUKFZOTER-AVGNSLFASA-N
XLogP0.59
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid (CID 145457539) is (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?
The InChIKey is RPLMFKUKFZOTER-AVGNSLFASA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-10(2)9-13(16(22)23)19-15(21)12(6-8-24-3)18-14(20)11-5-4-7-17-11/h10-13,17H,4-9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid has a molecular weight of 359.49 g/mol, XLogP of 0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 145457539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).