N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride

C20H26ClN3O2 — CID 119278732

IUPACN-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C20H25N3O2.ClH/c1-14(2)12-19(24)22-16-8-10-17(11-9-16)23-20(25)18(21)13-15-6-4-3-5-7-15;/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,24)(H,23,25);1H/t18-;/m0./s1
InChIKeyQIHNQZSJLHXFBV-FERBBOLQSA-N
MW375.90 g/mol
LogP3.60
Rot. Bonds7

About N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride

N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride (PubChem CID 119278732) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
PubChem CID119278732
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC NameN-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C20H25N3O2.ClH/c1-14(2)12-19(24)22-16-8-10-17(11-9-16)23-20(25)18(21)13-15-6-4-3-5-7-15;/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,24)(H,23,25);1H/t18-;/m0./s1
InChIKeyQIHNQZSJLHXFBV-FERBBOLQSA-N
XLogP3.60
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
(2S)-2-amino-N-(4-butan-2-yloxyphenyl)-3-phenylpropanamide;hydrochloride
CID 119298178
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
N-[4-[2-(hydroxyamino)-2-phenylethyl]phenyl]-3-methylbutanamide
CID 135320602

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride (CID 119278732) is N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride is CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.Cl.
What is the InChIKey of N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is QIHNQZSJLHXFBV-FERBBOLQSA-N. The full InChI is InChI=1S/C20H25N3O2.ClH/c1-14(2)12-19(24)22-16-8-10-17(11-9-16)23-20(25)18(21)13-15-6-4-3-5-7-15;/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,24)(H,23,25);1H/t18-;/m0./s1.
What are the key properties of N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119278732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).