(3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide

C13H19BrN2O — CID 97102943

IUPAC(3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide
SMILESC[C@H](Cc1ccccc1Br)N[C@@H](C)CC(N)=O
InChIInChI=1S/C13H19BrN2O/c1-9(16-10(2)8-13(15)17)7-11-5-3-4-6-12(11)14/h3-6,9-10,16H,7-8H2,1-2H3,(H2,15,17)/t9-,10+/m1/s1
InChIKeyZKQFMQXYCCUKNH-ZJUUUORDSA-N
MW299.21 g/mol
LogP2.23
Rot. Bonds6

About (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide

(3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide (PubChem CID 97102943) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide.

Molecular Properties

Compound Name(3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide
PubChem CID97102943
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide
SMILESC[C@H](Cc1ccccc1Br)N[C@@H](C)CC(N)=O
InChIInChI=1S/C13H19BrN2O/c1-9(16-10(2)8-13(15)17)7-11-5-3-4-6-12(11)14/h3-6,9-10,16H,7-8H2,1-2H3,(H2,15,17)/t9-,10+/m1/s1
InChIKeyZKQFMQXYCCUKNH-ZJUUUORDSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

2-amino-3-(2-bromophenyl)propanamide
CID 15926062
(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 119341140
N-[2-[[(2R)-1-(2-bromophenyl)propan-2-yl]carbamoylamino]ethyl]acetamide
CID 97087836
3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide
CID 115572702
2-amino-N-[1-(2-bromophenyl)propan-2-yl]-2-methylpentanamide;hydrochloride
CID 119814308
1-(2-bromophenyl)-2-methylpentan-3-one
CID 10967063
2-[acetyl(methyl)amino]-N-[(2R)-1-(2-bromophenyl)propan-2-yl]acetamide
CID 97087816
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
(3R)-3-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 96528244
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
3-[3-bromo-2-(hydroxymethyl)anilino]butanamide
CID 115929266
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide?
The IUPAC name of (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide (CID 97102943) is (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide.
What is the SMILES notation for (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide?
The canonical SMILES for (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide is C[C@H](Cc1ccccc1Br)N[C@@H](C)CC(N)=O.
What is the InChIKey of (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide?
The InChIKey is ZKQFMQXYCCUKNH-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9(16-10(2)8-13(15)17)7-11-5-3-4-6-12(11)14/h3-6,9-10,16H,7-8H2,1-2H3,(H2,15,17)/t9-,10+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide?
(3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide has a molecular weight of 299.21 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide is sourced from PubChem (CID 97102943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).