(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

C18H31N3O4S — CID 11876936

IUPAC(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C18H31N3O4S/c1-26-10-8-14(19)16(22)20-11-12-4-6-13(7-5-12)17(23)21-9-2-3-15(21)18(24)25/h12-15H,2-11,19H2,1H3,(H,20,22)(H,24,25)/t12?,13?,14-,15-/m0/s1
InChIKeyNKJHOUHWBHYJQQ-WUCCLRPBSA-N
MW385.53 g/mol
LogP1.07
Rot. Bonds8

About (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11876936) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11876936
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C18H31N3O4S/c1-26-10-8-14(19)16(22)20-11-12-4-6-13(7-5-12)17(23)21-9-2-3-15(21)18(24)25/h12-15H,2-11,19H2,1H3,(H,20,22)(H,24,25)/t12?,13?,14-,15-/m0/s1
InChIKeyNKJHOUHWBHYJQQ-WUCCLRPBSA-N
XLogP1.07
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-2-amino-N-(cyclobutylmethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119289805
(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide
CID 104908284
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145456866
(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
CID 52994221
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145457004
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
1-[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237632
[(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 44665032
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11575933

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (CID 11876936) is (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NKJHOUHWBHYJQQ-WUCCLRPBSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-26-10-8-14(19)16(22)20-11-12-4-6-13(7-5-12)17(23)21-9-2-3-15(21)18(24)25/h12-15H,2-11,19H2,1H3,(H,20,22)(H,24,25)/t12?,13?,14-,15-/m0/s1.
What are the key properties of (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.53 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11876936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).