(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid

C14H16BrNO5 — CID 107820705

IUPAC(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-21-13(18)6-5-11(14(19)20)16-12(17)8-9-3-2-4-10(15)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,17)(H,19,20)/t11-/m1/s1
InChIKeyQKWQHFKWVQXSHC-LLVKDONJSA-N
MW358.19 g/mol
LogP1.51
Rot. Bonds7

About (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820705) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820705
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-21-13(18)6-5-11(14(19)20)16-12(17)8-9-3-2-4-10(15)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,17)(H,19,20)/t11-/m1/s1
InChIKeyQKWQHFKWVQXSHC-LLVKDONJSA-N
XLogP1.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820137
2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212516
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
(2R)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820559
5-methoxy-5-oxo-2-[(2-phenoxyacetyl)amino]pentanoic acid
CID 82780603
5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
CID 82854620
methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
5-methoxy-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-5-oxopentanoic acid
CID 107147311
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid (CID 107820705) is (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is QKWQHFKWVQXSHC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-21-13(18)6-5-11(14(19)20)16-12(17)8-9-3-2-4-10(15)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,17)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).