methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate

C13H17NO4 — CID 85389893

IUPACmethyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)NC(C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-13(11(15)17-2,14-12(16)18-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
InChIKeySULQBRCKZRCLPF-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.52
Rot. Bonds4

About methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate

methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate (PubChem CID 85389893) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
PubChem CID85389893
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)NC(C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-13(11(15)17-2,14-12(16)18-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
InChIKeySULQBRCKZRCLPF-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
Diethyl(acetylamino)(benzyl)propanedioate
CID 245812
Methyl n-acetyl-d-phenylalaninate
CID 704003
Acetyl-L-phenylalanine ethyl ester
CID 94229
(2S)-2-((ethoxycarbonyl)amino)-3-phenylpropanoic acid
CID 2817957
(R)-2-(3-Allyl-ureido)-3-phenyl-propionic acid methyl ester
CID 2033257
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
Methyl N-acetyl-DL-phenylalaninate
CID 97805
Acetylphenylalanine methyl ester
CID 704002
Methyl 2-amino-2-methyl-3-phenylpropanoate
CID 568302

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate (CID 85389893) is methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate is COC(=O)NC(C)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
The InChIKey is SULQBRCKZRCLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(11(15)17-2,14-12(16)18-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 85389893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).