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

C15H20NO5- — CID 7010245

IUPAC(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cccc([C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/p-1/t12-/m0/s1
InChIKeyDNXONWHJJNOKEU-LBPRGKRZSA-M
MW294.33 g/mol
LogP1.40
Rot. Bonds5

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

(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7010245) has the molecular formula C15H20NO5- and a molecular weight of 294.33 g/mol. Its IUPAC name is (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7010245
Molecular FormulaC15H20NO5-
Molecular Weight294.33 g/mol
Exact Mass294.13
IUPAC Name(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cccc([C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/p-1/t12-/m0/s1
InChIKeyDNXONWHJJNOKEU-LBPRGKRZSA-M
XLogP1.40
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89407762
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 155749556
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7010245) is (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1cccc([C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c1.
What is the InChIKey of (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DNXONWHJJNOKEU-LBPRGKRZSA-M. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/p-1/t12-/m0/s1.
What are the key properties of (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 294.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7010245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).