2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid

C11H13Br2NO3S — CID 43240005

IUPAC2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C11H13Br2NO3S/c1-3-5(2)8(11(16)17)14-10(15)7-4-6(12)9(13)18-7/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQVVSRDMUHSZILZ-UHFFFAOYSA-N
MW399.10 g/mol
LogP3.50
Rot. Bonds5

About 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid

2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 43240005) has the molecular formula C11H13Br2NO3S and a molecular weight of 399.10 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID43240005
Molecular FormulaC11H13Br2NO3S
Molecular Weight399.10 g/mol
Exact Mass396.90
IUPAC Name2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C11H13Br2NO3S/c1-3-5(2)8(11(16)17)14-10(15)7-4-6(12)9(13)18-7/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQVVSRDMUHSZILZ-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61136905
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 61173794
4,5-dibromo-N-(1-methoxybutan-2-yl)thiophene-2-carboxamide
CID 78997601
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
4,5-dibromo-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 80536678
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
N-(4-amino-4-oxobutan-2-yl)-4,5-dibromothiophene-2-carboxamide
CID 115649755
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid
CID 61172933
4,5-dibromo-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 71627844
(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194448
3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
CID 81064342

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid (CID 43240005) is 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cc(Br)c(Br)s1)C(=O)O.
What is the InChIKey of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is QVVSRDMUHSZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3S/c1-3-5(2)8(11(16)17)14-10(15)7-4-6(12)9(13)18-7/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 399.10 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 43240005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).