(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride

C13H24ClN3O4 — CID 139898343

IUPAC(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride
SMILESCl.NC(=O)[C@@](N)(CC1CCCCC1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C13H23N3O4.ClH/c14-9(6-10(17)18)11(19)13(16,12(15)20)7-8-4-2-1-3-5-8;/h8-9H,1-7,14,16H2,(H2,15,20)(H,17,18);1H/t9-,13+;/m0./s1
InChIKeyLFTWBZMXRREASI-BTJVGWIPSA-N
MW321.81 g/mol
LogP-0.07
Rot. Bonds7

About (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride

(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride (PubChem CID 139898343) has the molecular formula C13H24ClN3O4 and a molecular weight of 321.81 g/mol. Its IUPAC name is (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride
PubChem CID139898343
Molecular FormulaC13H24ClN3O4
Molecular Weight321.81 g/mol
Exact Mass321.15
IUPAC Name(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride
SMILESCl.NC(=O)[C@@](N)(CC1CCCCC1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C13H23N3O4.ClH/c14-9(6-10(17)18)11(19)13(16,12(15)20)7-8-4-2-1-3-5-8;/h8-9H,1-7,14,16H2,(H2,15,20)(H,17,18);1H/t9-,13+;/m0./s1
InChIKeyLFTWBZMXRREASI-BTJVGWIPSA-N
XLogP-0.07
TPSA149.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-3,5-diamino-5-(cycloheptylsulfanylmethyl)-6-methoxy-4,6-dioxohexanoic acid
CID 70445937
(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid
CID 174440853
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
(3S)-3-amino-4-cyclopentylbutanoic acid
CID 55254497
carbamic acid;2,2,2-tribromoethylcyclohexane
CID 70540306
(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid
CID 139898349
(3R,5R)-3-amino-8-cyclohexyl-5-methyloctanoic acid
CID 68855233
6-cyclohexyl-3-methylhexanoic acid
CID 165358619
3-amino-4-(cyclobutylmethylamino)-4-oxobutanoic acid
CID 64895471
(3S)-3-amino-4-cyclobutylbutanoic acid
CID 66644622
4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid
CID 19840695
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride?
The IUPAC name of (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride (CID 139898343) is (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride.
What is the SMILES notation for (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride?
The canonical SMILES for (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride is Cl.NC(=O)[C@@](N)(CC1CCCCC1)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride?
The InChIKey is LFTWBZMXRREASI-BTJVGWIPSA-N. The full InChI is InChI=1S/C13H23N3O4.ClH/c14-9(6-10(17)18)11(19)13(16,12(15)20)7-8-4-2-1-3-5-8;/h8-9H,1-7,14,16H2,(H2,15,20)(H,17,18);1H/t9-,13+;/m0./s1.
What are the key properties of (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride?
(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of -0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride is sourced from PubChem (CID 139898343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).