methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate

C11H14N2O4 — CID 169081526

IUPACmethyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
SMILESCOC(=O)N[C@@H](Cc1ccncc1)C(=O)OC
InChIInChI=1S/C11H14N2O4/c1-16-10(14)9(13-11(15)17-2)7-8-3-5-12-6-4-8/h3-6,9H,7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyJOPAKDHXRWLFEP-VIFPVBQESA-N
MW238.24 g/mol
LogP0.52
Rot. Bonds4

About methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate

methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate (PubChem CID 169081526) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
PubChem CID169081526
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
SMILESCOC(=O)N[C@@H](Cc1ccncc1)C(=O)OC
InChIInChI=1S/C11H14N2O4/c1-16-10(14)9(13-11(15)17-2)7-8-3-5-12-6-4-8/h3-6,9H,7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyJOPAKDHXRWLFEP-VIFPVBQESA-N
XLogP0.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
CID 131740234
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 87114293
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate (CID 169081526) is methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate is COC(=O)N[C@@H](Cc1ccncc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate?
The InChIKey is JOPAKDHXRWLFEP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-10(14)9(13-11(15)17-2)7-8-3-5-12-6-4-8/h3-6,9H,7H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate?
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate has a molecular weight of 238.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 169081526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).