4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid

C19H21N3O5 — CID 138523405

IUPAC4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C19H21N3O5/c1-11(2)17(19(27)21-15(23)9-10-16(24)25)22-18(26)14-8-7-12-5-3-4-6-13(12)20-14/h3-8,11,17H,9-10H2,1-2H3,(H,22,26)(H,24,25)(H,21,23,27)/t17-/m0/s1
InChIKeyQCOHBLVQTNXMHD-KRWDZBQOSA-N
MW371.39 g/mol
LogP1.50
Rot. Bonds7

About 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid

4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (PubChem CID 138523405) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
PubChem CID138523405
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C19H21N3O5/c1-11(2)17(19(27)21-15(23)9-10-16(24)25)22-18(26)14-8-7-12-5-3-4-6-13(12)20-14/h3-8,11,17H,9-10H2,1-2H3,(H,22,26)(H,24,25)(H,21,23,27)/t17-/m0/s1
InChIKeyQCOHBLVQTNXMHD-KRWDZBQOSA-N
XLogP1.50
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 88968167
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
N-[(2S)-3-methyl-1-oxo-1-[2-(quinoline-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 35069976
N-heptan-2-ylquinoline-2-carboxamide
CID 46571103
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
CID 142553412
3-methoxy-4-(quinoline-2-carbonylamino)butanoic acid
CID 103152204
N-(1-amino-4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63754723
N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide
CID 33027080
N-[(1S)-1-pyridin-4-ylethyl]quinoline-2-carboxamide
CID 30479872
N-(1-chloro-4,4-dimethylpentan-3-yl)quinoline-2-carboxamide
CID 106355670

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (CID 138523405) is 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?
The InChIKey is QCOHBLVQTNXMHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-11(2)17(19(27)21-15(23)9-10-16(24)25)22-18(26)14-8-7-12-5-3-4-6-13(12)20-14/h3-8,11,17H,9-10H2,1-2H3,(H,22,26)(H,24,25)(H,21,23,27)/t17-/m0/s1.
What are the key properties of 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?
4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 371.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 138523405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).