(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid

C15H20BrNO4 — CID 119361135

IUPAC(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)Oc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-9(2)8-12(15(19)20)17-14(18)10(3)21-13-7-5-4-6-11(13)16/h4-7,9-10,12H,8H2,1-3H3,(H,17,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyLZUMECXPKRHNBR-KFJBMODSSA-N
MW358.23 g/mol
LogP2.83
Rot. Bonds7

About (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid

(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid (PubChem CID 119361135) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
PubChem CID119361135
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)Oc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-9(2)8-12(15(19)20)17-14(18)10(3)21-13-7-5-4-6-11(13)16/h4-7,9-10,12H,8H2,1-3H3,(H,17,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyLZUMECXPKRHNBR-KFJBMODSSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119224224
2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119170475
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119221619
(2R)-2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119368498
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
N-(2-aminoethyl)-2-(2-bromophenoxy)propanamide;hydrochloride
CID 119384173
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
(2R)-4-methyl-2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119364391
2-(2-bromophenoxy)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119502634
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid (CID 119361135) is (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(C)Oc1ccccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid?
The InChIKey is LZUMECXPKRHNBR-KFJBMODSSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(2)8-12(15(19)20)17-14(18)10(3)21-13-7-5-4-6-11(13)16/h4-7,9-10,12H,8H2,1-3H3,(H,17,18)(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid?
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119361135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).