(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C15H24N4O4 — CID 120695239

IUPAC(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)n(CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C15H24N4O4/c1-9(2)5-12(15(22)23)17-13(20)7-16-14(21)8-19-11(4)6-10(3)18-19/h6,9,12H,5,7-8H2,1-4H3,(H,16,21)(H,17,20)(H,22,23)/t12-/m0/s1
InChIKeyDCFMCLNDRJRWJZ-LBPRGKRZSA-N
MW324.38 g/mol
LogP0.23
Rot. Bonds8

About (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695239) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695239
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)n(CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C15H24N4O4/c1-9(2)5-12(15(22)23)17-13(20)7-16-14(21)8-19-11(4)6-10(3)18-19/h6,9,12H,5,7-8H2,1-4H3,(H,16,21)(H,17,20)(H,22,23)/t12-/m0/s1
InChIKeyDCFMCLNDRJRWJZ-LBPRGKRZSA-N
XLogP0.23
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid
CID 43648238
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 43648215
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]propanoic acid
CID 43648205
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 79011206
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65037208
N-(2-aminopropyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 63733136
(2R)-2-[[2-(2,5-dimethylpyrazol-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 110836656
(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid
CID 91645223
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 573590
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
2-(3,5-dimethylpyrazol-1-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide
CID 120654961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695239) is (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is Cc1cc(C)n(CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is DCFMCLNDRJRWJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-9(2)5-12(15(22)23)17-13(20)7-16-14(21)8-19-11(4)6-10(3)18-19/h6,9,12H,5,7-8H2,1-4H3,(H,16,21)(H,17,20)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).