methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate

C14H19NO5 — CID 10636522

IUPACmethyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate
SMILESCOC(=O)N[C@@H](CCc1ccccc1OC)C(=O)OC
InChIInChI=1S/C14H19NO5/c1-18-12-7-5-4-6-10(12)8-9-11(13(16)19-2)15-14(17)20-3/h4-7,11H,8-9H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyGCBMJUMAIBENHQ-NSHDSACASA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds6

About methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate

methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate (PubChem CID 10636522) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate
PubChem CID10636522
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate
SMILESCOC(=O)N[C@@H](CCc1ccccc1OC)C(=O)OC
InChIInChI=1S/C14H19NO5/c1-18-12-7-5-4-6-10(12)8-9-11(13(16)19-2)15-14(17)20-3/h4-7,11H,8-9H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyGCBMJUMAIBENHQ-NSHDSACASA-N
XLogP1.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[3-(2-methoxyphenyl)propanoylamino]-4-oxobutanoic acid
CID 43240218
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
(2R)-2-amino-N-[2-(2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119270019
methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261817
2-amino-N-[2-(2-methoxyphenyl)ethyl]pentanamide
CID 113228128
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
5-(2-methoxyphenyl)pentane-2,3-diol
CID 83929090
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814
methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11003896

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate?
The IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate (CID 10636522) is methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate.
What is the SMILES notation for methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate?
The canonical SMILES for methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate is COC(=O)N[C@@H](CCc1ccccc1OC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate?
The InChIKey is GCBMJUMAIBENHQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO5/c1-18-12-7-5-4-6-10(12)8-9-11(13(16)19-2)15-14(17)20-3/h4-7,11H,8-9H2,1-3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate?
methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate has a molecular weight of 281.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methoxycarbonylamino)-4-(2-methoxyphenyl)butanoate is sourced from PubChem (CID 10636522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).