(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid

C14H22N2O2 — CID 54213846

IUPAC(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NCCCNc1ccccc1)C(=O)O
InChIInChI=1S/C14H22N2O2/c1-11(2)13(14(17)18)16-10-6-9-15-12-7-4-3-5-8-12/h3-5,7-8,11,13,15-16H,6,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyPXTMRZLLTMYPNR-ZDUSSCGKSA-N
MW250.34 g/mol
LogP2.19
Rot. Bonds8

About (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid

(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid (PubChem CID 54213846) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
PubChem CID54213846
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NCCCNc1ccccc1)C(=O)O
InChIInChI=1S/C14H22N2O2/c1-11(2)13(14(17)18)16-10-6-9-15-12-7-4-3-5-8-12/h3-5,7-8,11,13,15-16H,6,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyPXTMRZLLTMYPNR-ZDUSSCGKSA-N
XLogP2.19
TPSA61.36 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 ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid
CID 178087017
1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea
CID 95147782
N'-pentan-3-yl-N-phenylpropane-1,3-diamine
CID 115721316
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
N-(3-anilinopropyl)-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119867796
2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207
2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid
CID 89103498
(2S)-2-amino-3-methylbutanoic acid;N-propylaniline
CID 67669423
4-amino-N-(3-anilinopropyl)pentanamide
CID 120565112
(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
CID 122124293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid (CID 54213846) is (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid is CC(C)[C@H](NCCCNc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid?
The InChIKey is PXTMRZLLTMYPNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(2)13(14(17)18)16-10-6-9-15-12-7-4-3-5-8-12/h3-5,7-8,11,13,15-16H,6,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid?
(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid is sourced from PubChem (CID 54213846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).