3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C19H27N3O4 — CID 70045747

IUPAC3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C14H19NO4.C5H8N2/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-4-3-5(2)7-6-4/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);3H,1-2H3,(H,6,7)/t12-;/m0./s1
InChIKeyASJUSERSFRNYNR-YDALLXLXSA-N
MW361.44 g/mol
LogP3.44
Rot. Bonds6

About 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 70045747) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID70045747
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C14H19NO4.C5H8N2/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-4-3-5(2)7-6-4/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);3H,1-2H3,(H,6,7)/t12-;/m0./s1
InChIKeyASJUSERSFRNYNR-YDALLXLXSA-N
XLogP3.44
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 70045747) is 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1cc(C)[nH]n1.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is ASJUSERSFRNYNR-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19NO4.C5H8N2/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-4-3-5(2)7-6-4/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);3H,1-2H3,(H,6,7)/t12-;/m0./s1.
What are the key properties of 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 70045747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).