(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide

C13H19BrN2O — CID 79024112

IUPAC(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O/c1-3-12(15)13(17)16-9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyKKBPJMFOANQFHW-ACGXKRRESA-N
MW299.21 g/mol
LogP2.23
Rot. Bonds5

About (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide

(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide (PubChem CID 79024112) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
PubChem CID79024112
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O/c1-3-12(15)13(17)16-9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyKKBPJMFOANQFHW-ACGXKRRESA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]propanamide;hydrochloride
CID 119295652
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]butanamide
CID 81359924
N-[1-(4-bromophenyl)propan-2-yl]-2-propan-2-ylsulfonylpropanamide
CID 51123377
ethyl N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55848909
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]butanamide
CID 43705773
3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
CID 62230124
2-amino-4-bromo-N-[1-(4-bromophenyl)propan-2-yl]benzamide
CID 79705015
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
2-amino-N-[2-[[(2R)-1-(4-bromophenyl)propan-2-yl]amino]-2-oxoethyl]acetamide
CID 93341408
(2S)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267839
(2S)-2-amino-N-[1-(2-chlorophenyl)propan-2-yl]butanamide
CID 79025472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide (CID 79024112) is (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide is CC[C@H](N)C(=O)NC(C)Cc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide?
The InChIKey is KKBPJMFOANQFHW-ACGXKRRESA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-3-12(15)13(17)16-9(2)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide?
(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide has a molecular weight of 299.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide is sourced from PubChem (CID 79024112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).