(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid

C17H22N4O3 — CID 126446033

IUPAC(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
SMILESCc1cc(C)n(-c2cccc(CN(C)C(=O)N[C@@H](C)C(=O)O)c2)n1
InChIInChI=1S/C17H22N4O3/c1-11-8-12(2)21(19-11)15-7-5-6-14(9-15)10-20(4)17(24)18-13(3)16(22)23/h5-9,13H,10H2,1-4H3,(H,18,24)(H,22,23)/t13-/m0/s1
InChIKeyLDNIEGPZHHNDBR-ZDUSSCGKSA-N
MW330.39 g/mol
LogP2.10
Rot. Bonds5

About (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid

(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 126446033) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
PubChem CID126446033
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
SMILESCc1cc(C)n(-c2cccc(CN(C)C(=O)N[C@@H](C)C(=O)O)c2)n1
InChIInChI=1S/C17H22N4O3/c1-11-8-12(2)21(19-11)15-7-5-6-14(9-15)10-20(4)17(24)18-13(3)16(22)23/h5-9,13H,10H2,1-4H3,(H,18,24)(H,22,23)/t13-/m0/s1
InChIKeyLDNIEGPZHHNDBR-ZDUSSCGKSA-N
XLogP2.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea
CID 125445042
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea
CID 122569460
(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide
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CID 97186963
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 121499311
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26912749
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]acetamide
CID 97274352
6-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 134703926
3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 77093245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid (CID 126446033) is (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid is Cc1cc(C)n(-c2cccc(CN(C)C(=O)N[C@@H](C)C(=O)O)c2)n1.
What is the InChIKey of (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is LDNIEGPZHHNDBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-8-12(2)21(19-11)15-7-5-6-14(9-15)10-20(4)17(24)18-13(3)16(22)23/h5-9,13H,10H2,1-4H3,(H,18,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid?
(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 126446033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).