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

C14H21BrN2O — CID 81376335

IUPAC(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-4-9(2)13(16)14(18)17-10(3)11-6-5-7-12(15)8-11/h5-10,13H,4,16H2,1-3H3,(H,17,18)/t9?,10-,13-/m0/s1
InChIKeyIQHMIXSRFSEKKE-UXSKAQMCSA-N
MW313.24 g/mol
LogP3.00
Rot. Bonds5

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

(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide (PubChem CID 81376335) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
PubChem CID81376335
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-4-9(2)13(16)14(18)17-10(3)11-6-5-7-12(15)8-11/h5-10,13H,4,16H2,1-3H3,(H,17,18)/t9?,10-,13-/m0/s1
InChIKeyIQHMIXSRFSEKKE-UXSKAQMCSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273
(2S,3S)-2-amino-3-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
CID 61178738
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 81373790
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide;hydrochloride
CID 11565272
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
2-amino-3-methyl-N-(1-naphthalen-2-ylethyl)pentanamide
CID 119685967
(2S)-2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylpentanamide
CID 61166177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide (CID 81376335) is (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)N[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide?
The InChIKey is IQHMIXSRFSEKKE-UXSKAQMCSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-4-9(2)13(16)14(18)17-10(3)11-6-5-7-12(15)8-11/h5-10,13H,4,16H2,1-3H3,(H,17,18)/t9?,10-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide?
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide has a molecular weight of 313.24 g/mol, XLogP of 3.00, 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-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 81376335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).