(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

C12H14BrNO5S — CID 107820452

IUPAC(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-6-5-8(20-10(6)13)11(16)14-7(12(17)18)3-4-9(15)19-2/h5,7H,3-4H2,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyBXPUJOXVSJSKCL-ZETCQYMHSA-N
MW364.22 g/mol
LogP1.96
Rot. Bonds6

About (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820452) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820452
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-6-5-8(20-10(6)13)11(16)14-7(12(17)18)3-4-9(15)19-2/h5,7H,3-4H2,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyBXPUJOXVSJSKCL-ZETCQYMHSA-N
XLogP1.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
5-bromo-N-(4-methoxybutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79936109
2-[(5-ethylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787407
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820452) is (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1cc(C)c(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is BXPUJOXVSJSKCL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-6-5-8(20-10(6)13)11(16)14-7(12(17)18)3-4-9(15)19-2/h5,7H,3-4H2,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).