4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H19ClN2O4 — CID 53403784

IUPAC4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1ncccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11(12(18)19)7-6-10-9(15)5-4-8-16-10/h4-5,8,11H,6-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKCQOHYLNTJBEAB-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.65
Rot. Bonds5

About 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 53403784) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID53403784
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1ncccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11(12(18)19)7-6-10-9(15)5-4-8-16-10/h4-5,8,11H,6-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKCQOHYLNTJBEAB-UHFFFAOYSA-N
XLogP2.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 53403784) is 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CCc1ncccc1Cl)C(=O)O.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is KCQOHYLNTJBEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11(12(18)19)7-6-10-9(15)5-4-8-16-10/h4-5,8,11H,6-7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 53403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).