(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid

C15H26N2O5S — CID 70445937

IUPAC(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid
SMILESCOC(=O)[C@@](N)(CSC1CCCCCC1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H26N2O5S/c1-22-14(21)15(17,13(20)11(16)8-12(18)19)9-23-10-6-4-2-3-5-7-10/h10-11H,2-9,16-17H2,1H3,(H,18,19)/t11-,15+/m0/s1
InChIKeyVUQMSRMGQDMZTP-XHDPSFHLSA-N
MW346.45 g/mol
LogP0.68
Rot. Bonds8

About (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid

(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid (PubChem CID 70445937) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid
PubChem CID70445937
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid
SMILESCOC(=O)[C@@](N)(CSC1CCCCCC1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H26N2O5S/c1-22-14(21)15(17,13(20)11(16)8-12(18)19)9-23-10-6-4-2-3-5-7-10/h10-11H,2-9,16-17H2,1H3,(H,18,19)/t11-,15+/m0/s1
InChIKeyVUQMSRMGQDMZTP-XHDPSFHLSA-N
XLogP0.68
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.68
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-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid with MolForge

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Related Compounds

(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
CID 70446053
(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid
CID 70446475
(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
CID 70445519
(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid
CID 174440853
(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride
CID 139898343
methyl 3-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylpropanoate
CID 63115951
ethyl 2-amino-3-cyclohexylsulfanyl-2-cyclopropylpropanoate
CID 63920634
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606319
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63920831
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid?
The IUPAC name of (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid (CID 70445937) is (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid.
What is the SMILES notation for (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid?
The canonical SMILES for (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid is COC(=O)[C@@](N)(CSC1CCCCCC1)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid?
The InChIKey is VUQMSRMGQDMZTP-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-22-14(21)15(17,13(20)11(16)8-12(18)19)9-23-10-6-4-2-3-5-7-10/h10-11H,2-9,16-17H2,1H3,(H,18,19)/t11-,15+/m0/s1.
What are the key properties of (3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid?
(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid has a molecular weight of 346.45 g/mol, XLogP of 0.68, 8 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-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid is sourced from PubChem (CID 70445937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).