3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H17ClN2O4 — CID 163143488

IUPAC3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccnc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(11(17)18)7-8-5-4-6-15-10(8)14/h4-6,9H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyKRDNWZHEWVTTJD-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.26
Rot. Bonds4

About 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 163143488) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID163143488
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccnc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(11(17)18)7-8-5-4-6-15-10(8)14/h4-6,9H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyKRDNWZHEWVTTJD-UHFFFAOYSA-N
XLogP2.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
3-(2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79019960
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 53403784
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 163143488) is 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cccnc1Cl)C(=O)O.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KRDNWZHEWVTTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(11(17)18)7-8-5-4-6-15-10(8)14/h4-6,9H,7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 163143488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).