(2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole

C22H31N3O4 — CID 70043275

IUPAC(2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole
SMILESC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)C1CCCCC1.Cc1cc(C)[nH]n1
InChIInChI=1S/C17H23NO4.C5H8N2/c1-13(16(19)20)18(15-10-6-3-7-11-15)17(21)22-12-14-8-4-2-5-9-14;1-4-3-5(2)7-6-4/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H,19,20);3H,1-2H3,(H,6,7)/t13-;/m0./s1
InChIKeyFRFNFHCDFDCFHY-ZOWNYOTGSA-N
MW401.51 g/mol
LogP4.46
Rot. Bonds5

About (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole

(2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole (PubChem CID 70043275) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name(2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole
PubChem CID70043275
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole
SMILESC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)C1CCCCC1.Cc1cc(C)[nH]n1
InChIInChI=1S/C17H23NO4.C5H8N2/c1-13(16(19)20)18(15-10-6-3-7-11-15)17(21)22-12-14-8-4-2-5-9-14;1-4-3-5(2)7-6-4/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H,19,20);3H,1-2H3,(H,6,7)/t13-;/m0./s1
InChIKeyFRFNFHCDFDCFHY-ZOWNYOTGSA-N
XLogP4.46
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole?
The IUPAC name of (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole (CID 70043275) is (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole?
The canonical SMILES for (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole is C[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)C1CCCCC1.Cc1cc(C)[nH]n1.
What is the InChIKey of (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole?
The InChIKey is FRFNFHCDFDCFHY-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H23NO4.C5H8N2/c1-13(16(19)20)18(15-10-6-3-7-11-15)17(21)22-12-14-8-4-2-5-9-14;1-4-3-5(2)7-6-4/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H,19,20);3H,1-2H3,(H,6,7)/t13-;/m0./s1.
What are the key properties of (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole?
(2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole has a molecular weight of 401.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclohexyl(phenylmethoxycarbonyl)amino]propanoic acid;3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 70043275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).