(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid

C10H12N2O4 — CID 59166442

IUPAC(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
SMILESCOC(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-16-10(15)12-8(9(13)14)5-7-3-2-4-11-6-7/h2-4,6,8H,5H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyZGADHIXGVPYSCL-QMMMGPOBSA-N
MW224.22 g/mol
LogP0.43
Rot. Bonds4

About (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid

(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid (PubChem CID 59166442) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
PubChem CID59166442
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
SMILESCOC(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-16-10(15)12-8(9(13)14)5-7-3-2-4-11-6-7/h2-4,6,8H,5H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyZGADHIXGVPYSCL-QMMMGPOBSA-N
XLogP0.43
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 7408759
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
3-(methylamino)-4-pyridin-3-ylbutan-2-one
CID 22974289
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid (CID 59166442) is (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid is COC(=O)N[C@@H](Cc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
The InChIKey is ZGADHIXGVPYSCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-16-10(15)12-8(9(13)14)5-7-3-2-4-11-6-7/h2-4,6,8H,5H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 59166442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).