(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid

C15H20BrNO3 — CID 120517444

IUPAC(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C15H20BrNO3/c1-4-9(2)14(15(19)20)17-13(18)8-11-5-6-12(16)7-10(11)3/h5-7,9,14H,4,8H2,1-3H3,(H,17,18)(H,19,20)/t9-,14-/m0/s1
InChIKeyFZEXMWOHOFLNLN-XPTSAGLGSA-N
MW342.23 g/mol
LogP2.92
Rot. Bonds6

About (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 120517444) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
PubChem CID120517444
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C15H20BrNO3/c1-4-9(2)14(15(19)20)17-13(18)8-11-5-6-12(16)7-10(11)3/h5-7,9,14H,4,8H2,1-3H3,(H,17,18)(H,19,20)/t9-,14-/m0/s1
InChIKeyFZEXMWOHOFLNLN-XPTSAGLGSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
2-(4-bromo-2-methylphenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 110005910
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 75117800
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099946
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 45490726
N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 95875267
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid (CID 120517444) is (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1ccc(Br)cc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is FZEXMWOHOFLNLN-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-4-9(2)14(15(19)20)17-13(18)8-11-5-6-12(16)7-10(11)3/h5-7,9,14H,4,8H2,1-3H3,(H,17,18)(H,19,20)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 342.23 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 120517444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).