3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H23N3O5 — CID 165495586

IUPAC3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCOc1cnn(C(C)C(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C14H23N3O5/c1-6-21-10-7-15-17(8-10)9(2)11(12(18)19)16-13(20)22-14(3,4)5/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyMFPWFAMKMXHZHN-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.82
Rot. Bonds6

About 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 165495586) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID165495586
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCOc1cnn(C(C)C(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C14H23N3O5/c1-6-21-10-7-15-17(8-10)9(2)11(12(18)19)16-13(20)22-14(3,4)5/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyMFPWFAMKMXHZHN-UHFFFAOYSA-N
XLogP1.82
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-cyclopropylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 165490368
3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 165490319
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
CID 172639251
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 155209949
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
CID 103572263
tert-butyl N-[2-(4-aminopyrazol-1-yl)propyl]carbamate
CID 84728085

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 165495586) is 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCOc1cnn(C(C)C(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MFPWFAMKMXHZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-6-21-10-7-15-17(8-10)9(2)11(12(18)19)16-13(20)22-14(3,4)5/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 165495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).