(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide

C13H19BrN2O2 — CID 54967599

IUPAC(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C13H19BrN2O2/c1-4-8(2)12(15)13(17)16-10-7-9(14)5-6-11(10)18-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyIABLJOWSWQTCJK-UFBFGSQYSA-N
MW315.21 g/mol
LogP2.77
Rot. Bonds5

About (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide

(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide (PubChem CID 54967599) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
PubChem CID54967599
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C13H19BrN2O2/c1-4-8(2)12(15)13(17)16-10-7-9(14)5-6-11(10)18-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyIABLJOWSWQTCJK-UFBFGSQYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
CID 61178087
(2S)-2-amino-N-(5-bromo-2-methoxyphenyl)propanamide;hydrochloride
CID 119292528
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
2-amino-N-(2,4-dibromophenyl)-3-methylpentanamide
CID 43702668
(2S,3S)-2-amino-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-methylpentanamide
CID 61178895
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
(2S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 54967646
3-amino-N-(5-bromo-2-methoxyphenyl)-2-hydroxypropanamide
CID 115180249
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-methylpentanamide
CID 22690883
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111
(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide (CID 54967599) is (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1cc(Br)ccc1OC.
What is the InChIKey of (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide?
The InChIKey is IABLJOWSWQTCJK-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-4-8(2)12(15)13(17)16-10-7-9(14)5-6-11(10)18-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide has a molecular weight of 315.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide is sourced from PubChem (CID 54967599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).