(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22NO5- — CID 7022531

IUPAC(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOc1ccc([C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)13(10-14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1
InChIKeyZPTLOCLQIAZRFR-ZDUSSCGKSA-M
MW308.35 g/mol
LogP1.79
Rot. Bonds6

About (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7022531) has the molecular formula C16H22NO5- and a molecular weight of 308.35 g/mol. Its IUPAC name is (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7022531
Molecular FormulaC16H22NO5-
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOc1ccc([C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)13(10-14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1
InChIKeyZPTLOCLQIAZRFR-ZDUSSCGKSA-M
XLogP1.79
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
(3R)-3-acetamido-3-(4-ethoxyphenyl)propanoate
CID 6921315
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7022531) is (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOc1ccc([C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZPTLOCLQIAZRFR-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)13(10-14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 308.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7022531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).