(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid

C18H32N2O5S — CID 70446475

IUPAC(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid
SMILESCOC(=O)[C@@](N)(CSCC(C)C1CCC(C)CC1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O5S/c1-11-4-6-13(7-5-11)12(2)9-26-10-18(20,17(24)25-3)16(23)14(19)8-15(21)22/h11-14H,4-10,19-20H2,1-3H3,(H,21,22)/t11?,12?,13?,14-,18+/m0/s1
InChIKeyOSWJWTDBFMMSOL-PUDWMNOGSA-N
MW388.53 g/mol
LogP1.42
Rot. Bonds10

About (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid

(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid (PubChem CID 70446475) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid
PubChem CID70446475
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Name(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid
SMILESCOC(=O)[C@@](N)(CSCC(C)C1CCC(C)CC1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O5S/c1-11-4-6-13(7-5-11)12(2)9-26-10-18(20,17(24)25-3)16(23)14(19)8-15(21)22/h11-14H,4-10,19-20H2,1-3H3,(H,21,22)/t11?,12?,13?,14-,18+/m0/s1
InChIKeyOSWJWTDBFMMSOL-PUDWMNOGSA-N
XLogP1.42
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606316
(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid
CID 70445937
(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
CID 70446053
(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
CID 70445519
methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid
CID 174440853
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
(3S)-3-amino-4-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73347171
dimethyl 2-(4-methylcyclohexyl)propanedioate
CID 103972492
(3S)-3-amino-4-[[1-(1-cyclopropyl-2-methylpropoxy)carbonylcyclopropyl]amino]-4-oxobutanoic acid
CID 54144563
(3S)-3-amino-4-[1-(dicyclopropylmethoxy)propan-2-ylamino]-4-oxobutanoic acid
CID 18605566

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid?
The IUPAC name of (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid (CID 70446475) is (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid.
What is the SMILES notation for (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid?
The canonical SMILES for (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid is COC(=O)[C@@](N)(CSCC(C)C1CCC(C)CC1)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid?
The InChIKey is OSWJWTDBFMMSOL-PUDWMNOGSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-11-4-6-13(7-5-11)12(2)9-26-10-18(20,17(24)25-3)16(23)14(19)8-15(21)22/h11-14H,4-10,19-20H2,1-3H3,(H,21,22)/t11?,12?,13?,14-,18+/m0/s1.
What are the key properties of (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid?
(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid has a molecular weight of 388.53 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid is sourced from PubChem (CID 70446475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).