4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid

C16H17N3O4 — CID 170256566

IUPAC4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](Cc1ccnc2ccccc12)NC(=O)CCC(=O)O
InChIInChI=1S/C16H17N3O4/c17-16(23)13(19-14(20)5-6-15(21)22)9-10-7-8-18-12-4-2-1-3-11(10)12/h1-4,7-8,13H,5-6,9H2,(H2,17,23)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyXBDNMCYNDFWBCL-ZDUSSCGKSA-N
MW315.33 g/mol
LogP0.61
Rot. Bonds7

About 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 170256566) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID170256566
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](Cc1ccnc2ccccc12)NC(=O)CCC(=O)O
InChIInChI=1S/C16H17N3O4/c17-16(23)13(19-14(20)5-6-15(21)22)9-10-7-8-18-12-4-2-1-3-11(10)12/h1-4,7-8,13H,5-6,9H2,(H2,17,23)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyXBDNMCYNDFWBCL-ZDUSSCGKSA-N
XLogP0.61
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
CID 103973243
(2S)-3-phenyl-2-(quinolin-4-ylamino)propanamide
CID 90046746
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 174299546
3-(3-quinolin-4-ylpropanoylamino)propanoic acid
CID 119351290
3-phenyl-2-[[(E)-3-quinolin-4-ylprop-2-enoyl]amino]propanamide
CID 75512130
(2R)-3-phenyl-2-[[(Z)-3-quinolin-4-ylprop-2-enoyl]amino]propanamide
CID 98525818
methyl 3-amino-2-methyl-4-quinolin-4-ylbutanoate
CID 171618052
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid (CID 170256566) is 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)[C@H](Cc1ccnc2ccccc12)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XBDNMCYNDFWBCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O4/c17-16(23)13(19-14(20)5-6-15(21)22)9-10-7-8-18-12-4-2-1-3-11(10)12/h1-4,7-8,13H,5-6,9H2,(H2,17,23)(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 315.33 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170256566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).