(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

C12H14BrNO5S — CID 107039188

IUPAC(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-2-19-9(15)4-3-8(12(17)18)14-11(16)10-7(13)5-6-20-10/h5-6,8H,2-4H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyWAFCGWKCZGCOSV-QMMMGPOBSA-N
MW364.22 g/mol
LogP2.04
Rot. Bonds7

About (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 107039188) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID107039188
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-2-19-9(15)4-3-8(12(17)18)14-11(16)10-7(13)5-6-20-10/h5-6,8H,2-4H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyWAFCGWKCZGCOSV-QMMMGPOBSA-N
XLogP2.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63804267
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62034219
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037
(2S)-5-ethoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 107039288
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107039101
(2S)-2-[(3-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031782
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
4-methoxy-2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 62479640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (CID 107039188) is (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC[C@H](NC(=O)c1sccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is WAFCGWKCZGCOSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-2-19-9(15)4-3-8(12(17)18)14-11(16)10-7(13)5-6-20-10/h5-6,8H,2-4H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 364.22 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 107039188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).