3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid

C17H20N2O4 — CID 59681968

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(9-15(20)21)12-8-11-6-4-5-7-13(11)18-10-12/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySXFUVXJTBWCCGD-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.28
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid (PubChem CID 59681968) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
PubChem CID59681968
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(9-15(20)21)12-8-11-6-4-5-7-13(11)18-10-12/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySXFUVXJTBWCCGD-UHFFFAOYSA-N
XLogP3.28
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
CID 10785112
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate
CID 54507168
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid
CID 89378013
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid (CID 59681968) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1cnc2ccccc2c1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid?
The InChIKey is SXFUVXJTBWCCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(9-15(20)21)12-8-11-6-4-5-7-13(11)18-10-12/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid has a molecular weight of 316.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 59681968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).