(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid

C14H23BrN2O4 — CID 174440853

IUPAC(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid
SMILESC[C@H](N)C(=O)C(Br)(C(=O)C(N)CC(=O)O)C1CCCCC1
InChIInChI=1S/C14H23BrN2O4/c1-8(16)12(20)14(15,9-5-3-2-4-6-9)13(21)10(17)7-11(18)19/h8-10H,2-7,16-17H2,1H3,(H,18,19)/t8-,10?,14?/m0/s1
InChIKeyQHPXOOMZAVHUFS-BQDOLQKVSA-N
MW363.25 g/mol
LogP0.99
Rot. Bonds7

About (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid

(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid (PubChem CID 174440853) has the molecular formula C14H23BrN2O4 and a molecular weight of 363.25 g/mol. Its IUPAC name is (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid.

Molecular Properties

Compound Name(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid
PubChem CID174440853
Molecular FormulaC14H23BrN2O4
Molecular Weight363.25 g/mol
Exact Mass362.08
IUPAC Name(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid
SMILESC[C@H](N)C(=O)C(Br)(C(=O)C(N)CC(=O)O)C1CCCCC1
InChIInChI=1S/C14H23BrN2O4/c1-8(16)12(20)14(15,9-5-3-2-4-6-9)13(21)10(17)7-11(18)19/h8-10H,2-7,16-17H2,1H3,(H,18,19)/t8-,10?,14?/m0/s1
InChIKeyQHPXOOMZAVHUFS-BQDOLQKVSA-N
XLogP0.99
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(3S,5R)-3,5,6-triamino-5-(cyclohexylmethyl)-4,6-dioxohexanoic acid;hydrochloride
CID 139898343
2-aminopropanoic acid;methylcyclohexane
CID 145362127
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
4-amino-3-cyclopentylpentanoic acid
CID 66096453
3-amino-4-[cyclopentyl(methyl)amino]-4-oxobutanoic acid
CID 64894882
3-cyclohexyl-2,3-dimethylbutanoic acid
CID 83699558
CID 135037332
CID 135037332
(3S,6S)-3-amino-6-cyclohexylheptanoic acid
CID 68869022
3-amino-4-cyclopentyl-5-methylhexanoic acid
CID 83909854
(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54502913

Frequently Asked Questions

What is the IUPAC name of (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid?
The IUPAC name of (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid (CID 174440853) is (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid.
What is the SMILES notation for (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid?
The canonical SMILES for (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid is C[C@H](N)C(=O)C(Br)(C(=O)C(N)CC(=O)O)C1CCCCC1.
What is the InChIKey of (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid?
The InChIKey is QHPXOOMZAVHUFS-BQDOLQKVSA-N. The full InChI is InChI=1S/C14H23BrN2O4/c1-8(16)12(20)14(15,9-5-3-2-4-6-9)13(21)10(17)7-11(18)19/h8-10H,2-7,16-17H2,1H3,(H,18,19)/t8-,10?,14?/m0/s1.
What are the key properties of (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid?
(7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid has a molecular weight of 363.25 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,7-diamino-5-bromo-5-cyclohexyl-4,6-dioxooctanoic acid is sourced from PubChem (CID 174440853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).