2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid

C17H18N2O4 — CID 103666139

IUPAC2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
SMILESO=C(NC(CCc1ccccn1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-16(21)15(10-9-14-8-4-5-11-18-14)19-17(22)23-12-13-6-2-1-3-7-13/h1-8,11,15H,9-10,12H2,(H,19,22)(H,20,21)
InChIKeyXBCCUOZSACRQHM-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.39
Rot. Bonds7

About 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid

2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid (PubChem CID 103666139) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
PubChem CID103666139
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
SMILESO=C(NC(CCc1ccccn1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-16(21)15(10-9-14-8-4-5-11-18-14)19-17(22)23-12-13-6-2-1-3-7-13/h1-8,11,15H,9-10,12H2,(H,19,22)(H,20,21)
InChIKeyXBCCUOZSACRQHM-UHFFFAOYSA-N
XLogP2.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(pyridin-2-ylmethoxycarbonylamino)hexanoic acid
CID 54309144
benzyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamate
CID 18108915
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid?
The IUPAC name of 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid (CID 103666139) is 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid is O=C(NC(CCc1ccccn1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid?
The InChIKey is XBCCUOZSACRQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-16(21)15(10-9-14-8-4-5-11-18-14)19-17(22)23-12-13-6-2-1-3-7-13/h1-8,11,15H,9-10,12H2,(H,19,22)(H,20,21).
What are the key properties of 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid?
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid is sourced from PubChem (CID 103666139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).