(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid

C12H14BrNO4 — CID 99851755

IUPAC(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)c1ccc(Br)o1)C1CC1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)17)6-14(8-2-3-8)11(15)9-4-5-10(13)18-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyCPWGNJDDGOYKRE-ZETCQYMHSA-N
MW316.15 g/mol
LogP2.37
Rot. Bonds5

About (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid

(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid (PubChem CID 99851755) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
PubChem CID99851755
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)c1ccc(Br)o1)C1CC1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)17)6-14(8-2-3-8)11(15)9-4-5-10(13)18-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyCPWGNJDDGOYKRE-ZETCQYMHSA-N
XLogP2.37
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-cyclopentyl-N-(2-methylpropyl)furan-2-carboxamide
CID 112725800
5-bromo-N-cyclopropyl-N-(3-methylbutyl)furan-2-carboxamide
CID 60733156
5-bromo-N-cyclopropyl-N-ethylfuran-2-carboxamide
CID 60729086
(2R)-3-[cyclopropyl(furan-2-carbonyl)amino]-2-methylpropanoic acid
CID 95539585
5-bromo-N-cyclopropyl-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 60666540
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
5-bromo-N-cyclopentyl-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 61343308
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
5-bromo-N-cyclobutyl-N-(3-hydroxypropyl)furan-2-carboxamide
CID 102862780
5-bromo-N-methyl-N-(4-methylcyclohexyl)furan-2-carboxamide
CID 55028576
5-bromo-N-cyclopentyl-N-prop-2-enylfuran-2-carboxamide
CID 61062387
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid (CID 99851755) is (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid is C[C@@H](CN(C(=O)c1ccc(Br)o1)C1CC1)C(=O)O.
What is the InChIKey of (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The InChIKey is CPWGNJDDGOYKRE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(12(16)17)6-14(8-2-3-8)11(15)9-4-5-10(13)18-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid is sourced from PubChem (CID 99851755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).