(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid

C18H31N3O4S — CID 7093992

IUPAC(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O
InChIInChI=1S/C18H31N3O4S/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15-/m0/s1
InChIKeyMGPGJNSYWZXRGF-WUCCLRPBSA-N
MW385.53 g/mol
LogP0.98
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 7093992) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID7093992
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O
InChIInChI=1S/C18H31N3O4S/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15-/m0/s1
InChIKeyMGPGJNSYWZXRGF-WUCCLRPBSA-N
XLogP0.98
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid (CID 7093992) is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid is CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is MGPGJNSYWZXRGF-WUCCLRPBSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 385.53 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 7093992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).