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

C16H22N2O5S — CID 70445519

IUPAC(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
SMILESCOC(=O)[C@@](N)(CSc1c(C)cccc1C)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C16H22N2O5S/c1-9-5-4-6-10(2)13(9)24-8-16(18,15(22)23-3)14(21)11(17)7-12(19)20/h4-6,11H,7-8,17-18H2,1-3H3,(H,19,20)/t11-,16+/m0/s1
InChIKeyWABVYQRFPAOVPV-MEDUHNTESA-N
MW354.43 g/mol
LogP0.64
Rot. Bonds8

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

(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid (PubChem CID 70445519) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
PubChem CID70445519
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
SMILESCOC(=O)[C@@](N)(CSc1c(C)cccc1C)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C16H22N2O5S/c1-9-5-4-6-10(2)13(9)24-8-16(18,15(22)23-3)14(21)11(17)7-12(19)20/h4-6,11H,7-8,17-18H2,1-3H3,(H,19,20)/t11-,16+/m0/s1
InChIKeyWABVYQRFPAOVPV-MEDUHNTESA-N
XLogP0.64
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid
CID 70446475
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride
CID 142646010
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247825
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
ethyl 2-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951175

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
The IUPAC name of (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid (CID 70445519) is (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid.
What is the SMILES notation for (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
The canonical SMILES for (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid is COC(=O)[C@@](N)(CSc1c(C)cccc1C)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
The InChIKey is WABVYQRFPAOVPV-MEDUHNTESA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-9-5-4-6-10(2)13(9)24-8-16(18,15(22)23-3)14(21)11(17)7-12(19)20/h4-6,11H,7-8,17-18H2,1-3H3,(H,19,20)/t11-,16+/m0/s1.
What are the key properties of (3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid?
(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid has a molecular weight of 354.43 g/mol, XLogP of 0.64, 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-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid is sourced from PubChem (CID 70445519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).