(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid

C20H26ClN3O6 — CID 129250706

IUPAC(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC[C@@H](O)C(=O)O)cc2Cl)cn1
InChIInChI=1S/C20H26ClN3O6/c1-20(2,3)30-19(28)22-7-4-8-24-11-13(10-23-24)15-6-5-14(9-16(15)21)29-12-17(25)18(26)27/h5-6,9-11,17,25H,4,7-8,12H2,1-3H3,(H,22,28)(H,26,27)/t17-/m1/s1
InChIKeyCPWZREDMCXXADU-QGZVFWFLSA-N
MW439.90 g/mol
LogP2.94
Rot. Bonds9

About (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid

(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid (PubChem CID 129250706) has the molecular formula C20H26ClN3O6 and a molecular weight of 439.90 g/mol. Its IUPAC name is (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
PubChem CID129250706
Molecular FormulaC20H26ClN3O6
Molecular Weight439.90 g/mol
Exact Mass439.15
IUPAC Name(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC[C@@H](O)C(=O)O)cc2Cl)cn1
InChIInChI=1S/C20H26ClN3O6/c1-20(2,3)30-19(28)22-7-4-8-24-11-13(10-23-24)15-6-5-14(9-16(15)21)29-12-17(25)18(26)27/h5-6,9-11,17,25H,4,7-8,12H2,1-3H3,(H,22,28)(H,26,27)/t17-/m1/s1
InChIKeyCPWZREDMCXXADU-QGZVFWFLSA-N
XLogP2.94
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid
CID 135384714
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129250740
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129251141
tert-butyl N-[4-(4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170778380
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
CID 129250025
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
(2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 135383921
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid (CID 129250706) is (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC[C@@H](O)C(=O)O)cc2Cl)cn1.
What is the InChIKey of (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid?
The InChIKey is CPWZREDMCXXADU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26ClN3O6/c1-20(2,3)30-19(28)22-7-4-8-24-11-13(10-23-24)15-6-5-14(9-16(15)21)29-12-17(25)18(26)27/h5-6,9-11,17,25H,4,7-8,12H2,1-3H3,(H,22,28)(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid?
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid has a molecular weight of 439.90 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 129250706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).