(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid

C14H22N2O2 — CID 68857725

IUPAC(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid
SMILESC[C@H](CCNc1ccccc1)C[C@H](N)CC(=O)O
InChIInChI=1S/C14H22N2O2/c1-11(9-12(15)10-14(17)18)7-8-16-13-5-3-2-4-6-13/h2-6,11-12,16H,7-10,15H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyXWNWLFBIMCWZGL-NEPJUHHUSA-N
MW250.34 g/mol
LogP2.32
Rot. Bonds8

About (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid

(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid (PubChem CID 68857725) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid
PubChem CID68857725
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid
SMILESC[C@H](CCNc1ccccc1)C[C@H](N)CC(=O)O
InChIInChI=1S/C14H22N2O2/c1-11(9-12(15)10-14(17)18)7-8-16-13-5-3-2-4-6-13/h2-6,11-12,16H,7-10,15H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyXWNWLFBIMCWZGL-NEPJUHHUSA-N
XLogP2.32
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5-methyl-8-(2-methylphenyl)octanoic acid
CID 11471040
(3S)-4-methyl-1-N-phenylpentane-1,3-diamine
CID 71530639
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
N-(4-anilino-2-methylbutyl)-N-ethylacetamide
CID 10824472
3-amino-9-methoxy-5,9-dimethyldecanoic acid
CID 170872504
3-amino-5-methylnonanoic acid;hydrochloride
CID 75078744
2-anilinoethyl 2-methylpropanoate
CID 20975992
(2S)-2-amino-3-methylbutanoic acid;N-propylaniline
CID 67669423
4-amino-N-(3-anilinopropyl)pentanamide
CID 120565112
N-(3,4-dimethylpentyl)aniline
CID 89346874
(3S,5R)-3-amino-7-cyclopropyl-5-methylheptanoic acid
CID 68857466
N-(3-methyl-4-trimethoxysilylbutyl)aniline
CID 21024234

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid?
The IUPAC name of (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid (CID 68857725) is (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid.
What is the SMILES notation for (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid?
The canonical SMILES for (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid is C[C@H](CCNc1ccccc1)C[C@H](N)CC(=O)O.
What is the InChIKey of (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid?
The InChIKey is XWNWLFBIMCWZGL-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(9-12(15)10-14(17)18)7-8-16-13-5-3-2-4-6-13/h2-6,11-12,16H,7-10,15H2,1H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid?
(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-amino-7-anilino-5-methylheptanoic acid is sourced from PubChem (CID 68857725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).