(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H23NO5 — CID 103667597

IUPAC(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H23NO5/c1-10-8-11(6-7-13(10)21-5)12(9-14(18)19)17-15(20)22-16(2,3)4/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeySBEDWUKZUXVPAU-GFCCVEGCSA-N
MW309.36 g/mol
LogP3.04
Rot. Bonds5

About (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 103667597) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID103667597
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H23NO5/c1-10-8-11(6-7-13(10)21-5)12(9-14(18)19)17-15(20)22-16(2,3)4/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeySBEDWUKZUXVPAU-GFCCVEGCSA-N
XLogP3.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
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-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 82366779

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 103667597) is (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SBEDWUKZUXVPAU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10-8-11(6-7-13(10)21-5)12(9-14(18)19)17-15(20)22-16(2,3)4/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 309.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 103667597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).