(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid

C15H20BrNO3 — CID 119193793

IUPAC(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO3/c1-3-10(2)14(15(19)20)17-13(18)9-8-11-6-4-5-7-12(11)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,14-/m0/s1
InChIKeyPPUGIYWZLLWZPX-HZMBPMFUSA-N
MW342.23 g/mol
LogP3.00
Rot. Bonds7

About (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid

(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid (PubChem CID 119193793) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
PubChem CID119193793
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO3/c1-3-10(2)14(15(19)20)17-13(18)9-8-11-6-4-5-7-12(11)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,14-/m0/s1
InChIKeyPPUGIYWZLLWZPX-HZMBPMFUSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
CID 43183434
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
3-(2-bromophenyl)-N-hydroxypropanamide
CID 130732789
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
CID 43171239

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid (CID 119193793) is (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CCc1ccccc1Br)C(=O)O.
What is the InChIKey of (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is PPUGIYWZLLWZPX-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-10(2)14(15(19)20)17-13(18)9-8-11-6-4-5-7-12(11)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119193793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).