(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid

C15H26N2O5S — CID 70446053

IUPAC(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
SMILESCCC1(SC[C@](N)(C(=O)OC)C(=O)[C@@H](N)CC(=O)O)CCCC1
InChIInChI=1S/C15H26N2O5S/c1-3-14(6-4-5-7-14)23-9-15(17,13(21)22-2)12(20)10(16)8-11(18)19/h10H,3-9,16-17H2,1-2H3,(H,18,19)/t10-,15+/m0/s1
InChIKeyLHKLHEABSLIHBY-ZUZCIYMTSA-N
MW346.45 g/mol
LogP0.68
Rot. Bonds9

About (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid

(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid (PubChem CID 70446053) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
PubChem CID70446053
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
SMILESCCC1(SC[C@](N)(C(=O)OC)C(=O)[C@@H](N)CC(=O)O)CCCC1
InChIInChI=1S/C15H26N2O5S/c1-3-14(6-4-5-7-14)23-9-15(17,13(21)22-2)12(20)10(16)8-11(18)19/h10H,3-9,16-17H2,1-2H3,(H,18,19)/t10-,15+/m0/s1
InChIKeyLHKLHEABSLIHBY-ZUZCIYMTSA-N
XLogP0.68
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
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-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid with MolForge

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Related Compounds

(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid
CID 70445937
(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
CID 70445519
(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid
CID 70446475
(3S)-3-amino-4-[[(2R)-3-(1,2-dimethylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606347
3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 70446066
methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
(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
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[[(2S,3R)-1-methoxy-3-(1-methylcyclopentyl)oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 70460488
(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73348682
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
The IUPAC name of (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid (CID 70446053) is (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid.
What is the SMILES notation for (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
The canonical SMILES for (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid is CCC1(SC[C@](N)(C(=O)OC)C(=O)[C@@H](N)CC(=O)O)CCCC1.
What is the InChIKey of (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
The InChIKey is LHKLHEABSLIHBY-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-3-14(6-4-5-7-14)23-9-15(17,13(21)22-2)12(20)10(16)8-11(18)19/h10H,3-9,16-17H2,1-2H3,(H,18,19)/t10-,15+/m0/s1.
What are the key properties of (3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
(3S,5R)-3,5-diamino-5-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid has a molecular weight of 346.45 g/mol, XLogP of 0.68, 9 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-[(1-ethylcyclopentyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid is sourced from PubChem (CID 70446053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).