(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid

C24H26N2O4 — CID 66962000

IUPAC(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(Cc1ccc(-c2cnc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-23(2,3)30-22(29)26-24(4,21(27)28)14-16-9-11-17(12-10-16)19-13-18-7-5-6-8-20(18)25-15-19/h5-13,15H,14H2,1-4H3,(H,26,29)(H,27,28)/t24-/m0/s1
InChIKeyGQNHYDMFVGCCGQ-DEOSSOPVSA-N
MW406.48 g/mol
LogP4.81
Rot. Bonds5

About (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid

(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid (PubChem CID 66962000) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid
PubChem CID66962000
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(Cc1ccc(-c2cnc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-23(2,3)30-22(29)26-24(4,21(27)28)14-16-9-11-17(12-10-16)19-13-18-7-5-6-8-20(18)25-15-19/h5-13,15H,14H2,1-4H3,(H,26,29)(H,27,28)/t24-/m0/s1
InChIKeyGQNHYDMFVGCCGQ-DEOSSOPVSA-N
XLogP4.81
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
tert-butyl N-[2-(quinolin-3-ylmethyl)butyl]carbamate
CID 139378061
1-(4-quinolin-3-ylphenyl)propan-1-one
CID 23005158
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
CID 135261196
N-(4-tert-butylphenyl)-4-quinolin-3-ylbenzamide
CID 58639670
(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 162214178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid (CID 66962000) is (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid is CC(C)(C)OC(=O)N[C@@](C)(Cc1ccc(-c2cnc3ccccc3c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid?
The InChIKey is GQNHYDMFVGCCGQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-23(2,3)30-22(29)26-24(4,21(27)28)14-16-9-11-17(12-10-16)19-13-18-7-5-6-8-20(18)25-15-19/h5-13,15H,14H2,1-4H3,(H,26,29)(H,27,28)/t24-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid?
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid is sourced from PubChem (CID 66962000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).