(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

C12H13Br2NO5S — CID 107039281

IUPAC(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C12H13Br2NO5S/c1-2-20-9(16)4-3-7(12(18)19)15-11(17)8-5-6(13)10(14)21-8/h5,7H,2-4H2,1H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyMVYIOLTWAOSTDT-ZETCQYMHSA-N
MW443.11 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 107039281) has the molecular formula C12H13Br2NO5S and a molecular weight of 443.11 g/mol. Its IUPAC name is (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID107039281
Molecular FormulaC12H13Br2NO5S
Molecular Weight443.11 g/mol
Exact Mass440.89
IUPAC Name(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C12H13Br2NO5S/c1-2-20-9(16)4-3-7(12(18)19)15-11(17)8-5-6(13)10(14)21-8/h5,7H,2-4H2,1H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyMVYIOLTWAOSTDT-ZETCQYMHSA-N
XLogP2.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.11
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820452
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981827
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 107563587
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
(2S)-5-ethoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 107039288
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (CID 107039281) is (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC[C@H](NC(=O)c1cc(Br)c(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is MVYIOLTWAOSTDT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13Br2NO5S/c1-2-20-9(16)4-3-7(12(18)19)15-11(17)8-5-6(13)10(14)21-8/h5,7H,2-4H2,1H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 443.11 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 107039281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).