(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid

C12H14N2O4 — CID 7408759

IUPAC(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-2-6-18-12(17)14-10(11(15)16)7-9-4-3-5-13-8-9/h2-5,8,10H,1,6-7H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyGBEMVEHUJSCURF-JTQLQIEISA-N
MW250.25 g/mol
LogP0.99
Rot. Bonds6

About (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid

(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid (PubChem CID 7408759) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
PubChem CID7408759
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-2-6-18-12(17)14-10(11(15)16)7-9-4-3-5-13-8-9/h2-5,8,10H,1,6-7H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyGBEMVEHUJSCURF-JTQLQIEISA-N
XLogP0.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate
CID 88747372
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid (CID 7408759) is (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid is C=CCOC(=O)N[C@@H](Cc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
The InChIKey is GBEMVEHUJSCURF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-6-18-12(17)14-10(11(15)16)7-9-4-3-5-13-8-9/h2-5,8,10H,1,6-7H2,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid?
(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 7408759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).