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

C16H16N2O4 — CID 103667738

IUPAC(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)c1ccccn1
InChIInChI=1S/C16H16N2O4/c19-15(20)10-14(13-8-4-5-9-17-13)18-16(21)22-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyATXRHFRIVICQIK-AWEZNQCLSA-N
MW300.31 g/mol
LogP2.52
Rot. Bonds6

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

(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid (PubChem CID 103667738) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
PubChem CID103667738
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)c1ccccn1
InChIInChI=1S/C16H16N2O4/c19-15(20)10-14(13-8-4-5-9-17-13)18-16(21)22-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyATXRHFRIVICQIK-AWEZNQCLSA-N
XLogP2.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
tert-butyl 2-(phenylmethoxycarbonylamino)-2-pyridin-2-ylacetate
CID 133061507
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid?
The IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid (CID 103667738) is (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1ccccn1.
What is the InChIKey of (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid?
The InChIKey is ATXRHFRIVICQIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-15(20)10-14(13-8-4-5-9-17-13)18-16(21)22-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid?
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 103667738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).