(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide

C13H19BrN2O — CID 81359997

IUPAC(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O/c1-8(2)12(15)13(17)16-9(3)10-4-6-11(14)7-5-10/h4-9,12H,15H2,1-3H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyWMQFCCIQKSDDEE-CABZTGNLSA-N
MW299.21 g/mol
LogP2.61
Rot. Bonds4

About (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide

(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide (PubChem CID 81359997) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
PubChem CID81359997
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O/c1-8(2)12(15)13(17)16-9(3)10-4-6-11(14)7-5-10/h4-9,12H,15H2,1-3H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyWMQFCCIQKSDDEE-CABZTGNLSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
(2R)-2-amino-3-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 81357169
2-amino-3-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 81356918
(2R)-2-amino-3-methyl-N-[1-(4-methylphenyl)ethyl]butanamide
CID 79012258
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3-dimethylbutanamide
CID 103930283
(2S)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3-methylbutanamide
CID 61155319
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]butanamide
CID 81359924
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115
(2R)-2-amino-3-methyl-N-[(1R)-1-pyridin-4-ylethyl]butanamide
CID 81410169
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-methylbutanamide
CID 43695581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide (CID 81359997) is (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
The InChIKey is WMQFCCIQKSDDEE-CABZTGNLSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-8(2)12(15)13(17)16-9(3)10-4-6-11(14)7-5-10/h4-9,12H,15H2,1-3H3,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide has a molecular weight of 299.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 81359997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).