(2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid

C13H13N3O4 — CID 58697017

IUPAC(2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid
SMILESO=C(N[C@@H](Cn1cccn1)C(=O)O)Oc1ccccc1
InChIInChI=1S/C13H13N3O4/c17-12(18)11(9-16-8-4-7-14-16)15-13(19)20-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyFJFFWNVCIOJSHK-NSHDSACASA-N
MW275.26 g/mol
LogP1.12
Rot. Bonds5

About (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid

(2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid (PubChem CID 58697017) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid
PubChem CID58697017
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid
SMILESO=C(N[C@@H](Cn1cccn1)C(=O)O)Oc1ccccc1
InChIInChI=1S/C13H13N3O4/c17-12(18)11(9-16-8-4-7-14-16)15-13(19)20-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyFJFFWNVCIOJSHK-NSHDSACASA-N
XLogP1.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525
(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid
CID 59343888
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
phenyl N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 171980527
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid
CID 70046251
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
phenyl N-[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 23940970
2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54951710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid (CID 58697017) is (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid is O=C(N[C@@H](Cn1cccn1)C(=O)O)Oc1ccccc1.
What is the InChIKey of (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid?
The InChIKey is FJFFWNVCIOJSHK-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O4/c17-12(18)11(9-16-8-4-7-14-16)15-13(19)20-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid?
(2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 58697017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).