(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid

C14H18BrNO4 — CID 61136254

IUPAC(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCOc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-9(2)13(14(18)19)16-12(17)6-7-20-11-5-3-4-10(15)8-11/h3-5,8-9,13H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyAWLKHVVKPBLADO-ZDUSSCGKSA-N
MW344.21 g/mol
LogP2.44
Rot. Bonds7

About (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 61136254) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID61136254
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCOc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-9(2)13(14(18)19)16-12(17)6-7-20-11-5-3-4-10(15)8-11/h3-5,8-9,13H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyAWLKHVVKPBLADO-ZDUSSCGKSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 119359380
3-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782567
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
N-(1-amino-4-methylpentan-2-yl)-3-(3-bromophenoxy)propanamide;hydrochloride
CID 119586507
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid (CID 61136254) is (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCOc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is AWLKHVVKPBLADO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9(2)13(14(18)19)16-12(17)6-7-20-11-5-3-4-10(15)8-11/h3-5,8-9,13H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61136254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).