(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid

C15H20BrNO4 — CID 61172016

IUPAC(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-10(2)14(15(19)20)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,14-/m0/s1
InChIKeyVTZIAJZWBZINGL-SBNLOKMTSA-N
MW358.23 g/mol
LogP2.83
Rot. Bonds8

About (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid

(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid (PubChem CID 61172016) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
PubChem CID61172016
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-10(2)14(15(19)20)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,14-/m0/s1
InChIKeyVTZIAJZWBZINGL-SBNLOKMTSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
3-(4-bromophenoxy)-N-(1-hydroxypropan-2-yl)propanamide
CID 43427807
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
CID 120517444
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
2-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylpentanoic acid
CID 43239975
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
3-(4-bromophenoxy)-N-(2-methylpropoxy)propanamide
CID 115409803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid (CID 61172016) is (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)CCOc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid?
The InChIKey is VTZIAJZWBZINGL-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-3-10(2)14(15(19)20)17-13(18)8-9-21-12-6-4-11(16)5-7-12/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)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid?
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61172016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).