(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid

C13H12N2O4S — CID 59343888

IUPAC(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1nccs1)C(=O)O)Oc1ccccc1
InChIInChI=1S/C13H12N2O4S/c16-12(17)10(8-11-14-6-7-20-11)15-13(18)19-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyJUWQRTIRFZITFQ-JTQLQIEISA-N
MW292.32 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid

(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 59343888) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID59343888
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1nccs1)C(=O)O)Oc1ccccc1
InChIInChI=1S/C13H12N2O4S/c16-12(17)10(8-11-14-6-7-20-11)15-13(18)19-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyJUWQRTIRFZITFQ-JTQLQIEISA-N
XLogP1.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine
CID 67609687
(2S)-2-(phenoxycarbonylamino)-3-pyrazol-1-ylpropanoic acid
CID 58697017
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
phenyl N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 171980527
3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165485042
phenyl N-[(1S)-1-pyridin-4-ylethyl]carbamate
CID 81409571
phenyl N-(1-thiophen-2-ylethyl)carbamate
CID 60629917
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 171746590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid (CID 59343888) is (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid is O=C(N[C@@H](Cc1nccs1)C(=O)O)Oc1ccccc1.
What is the InChIKey of (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is JUWQRTIRFZITFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-12(17)10(8-11-14-6-7-20-11)15-13(18)19-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid?
(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.93, 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-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 59343888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).