4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid

C20H23N3O5 — CID 175395581

IUPAC4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccnc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(27)23-16(11-13-5-4-10-21-12-13)17(24)22-15-8-6-14(7-9-15)18(25)26/h4-10,12,16H,11H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeySZPVWRNLRKTCEM-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.85
Rot. Bonds6

About 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid (PubChem CID 175395581) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
PubChem CID175395581
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccnc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(27)23-16(11-13-5-4-10-21-12-13)17(24)22-15-8-6-14(7-9-15)18(25)26/h4-10,12,16H,11H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeySZPVWRNLRKTCEM-UHFFFAOYSA-N
XLogP2.85
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514016

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid (CID 175395581) is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid is CC(C)(C)OC(=O)NC(Cc1cccnc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
The InChIKey is SZPVWRNLRKTCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(2,3)28-19(27)23-16(11-13-5-4-10-21-12-13)17(24)22-15-8-6-14(7-9-15)18(25)26/h4-10,12,16H,11H2,1-3H3,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 175395581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).