(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide

C17H19BrN2O — CID 104984212

IUPAC(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Br
InChIInChI=1S/C17H19BrN2O/c18-15-9-5-4-8-14(15)12-20-17(21)16(19)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12,19H2,(H,20,21)/t16-/m0/s1
InChIKeyWHEBKQNOJIAKMB-INIZCTEOSA-N
MW347.26 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide

(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide (PubChem CID 104984212) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide
PubChem CID104984212
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Br
InChIInChI=1S/C17H19BrN2O/c18-15-9-5-4-8-14(15)12-20-17(21)16(19)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12,19H2,(H,20,21)/t16-/m0/s1
InChIKeyWHEBKQNOJIAKMB-INIZCTEOSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929
2-amino-N-[(2-bromophenyl)methyl]hexanamide
CID 61402483
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
2-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
2-amino-N-[(4-methyl-3-pyridinyl)methyl]-4-phenylbutanamide
CID 114955951
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-phenylbutanamide
CID 166260300
(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride
CID 138011974
(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide
CID 104984531
(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide
CID 106047350
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide (CID 104984212) is (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide is N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Br.
What is the InChIKey of (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide?
The InChIKey is WHEBKQNOJIAKMB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-15-9-5-4-8-14(15)12-20-17(21)16(19)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12,19H2,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide?
(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide has a molecular weight of 347.26 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide is sourced from PubChem (CID 104984212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).