4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C13H17BrN2O5 — CID 62042010

IUPAC4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H17BrN2O5/c1-13(2,6-5-11(18)19)16-10(17)7-15-12(20)8-3-4-9(14)21-8/h3-4H,5-7H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyPRMBYGRVIKARSE-UHFFFAOYSA-N
MW361.19 g/mol
LogP1.53
Rot. Bonds7

About 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 62042010) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID62042010
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H17BrN2O5/c1-13(2,6-5-11(18)19)16-10(17)7-15-12(20)8-3-4-9(14)21-8/h3-4H,5-7H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyPRMBYGRVIKARSE-UHFFFAOYSA-N
XLogP1.53
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 64672081
2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid
CID 61263565
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
CID 115427115
4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
CID 119204241
5-bromo-N-(2-methyl-4-phenylbutan-2-yl)furan-2-carboxamide
CID 115606453
5-bromo-N-(2-hydrazinyl-2-oxoethyl)furan-2-carboxamide
CID 10378007
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid
CID 61007116
5-bromo-N-[2-[(2-hydroxy-2,3-dimethylbutyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 111483687
5-bromo-N-[2-(2-methylprop-2-enylamino)-2-oxoethyl]furan-2-carboxamide
CID 114618727
5-bromo-N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 47038570
5-bromo-N-(1-chloro-2-methylpropan-2-yl)furan-2-carboxamide
CID 114294942
5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 62042010) is 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CNC(=O)c1ccc(Br)o1.
What is the InChIKey of 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is PRMBYGRVIKARSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-13(2,6-5-11(18)19)16-10(17)7-15-12(20)8-3-4-9(14)21-8/h3-4H,5-7H2,1-2H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 361.19 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62042010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).