2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C18H22N4O5 — CID 119243227

IUPAC2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C(=O)O)c1
InChIInChI=1S/C18H22N4O5/c1-12-5-4-6-13(7-12)8-14(16(23)24)9-19-17(25)18(2,3)21-11-15(10-20-21)22(26)27/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyAXZNPAGJZBKIKV-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.89
Rot. Bonds8

About 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243227) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243227
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C(=O)O)c1
InChIInChI=1S/C18H22N4O5/c1-12-5-4-6-13(7-12)8-14(16(23)24)9-19-17(25)18(2,3)21-11-15(10-20-21)22(26)27/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyAXZNPAGJZBKIKV-UHFFFAOYSA-N
XLogP1.89
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242856
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243190
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243335
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243227) is 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C(=O)O)c1.
What is the InChIKey of 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is AXZNPAGJZBKIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-12-5-4-6-13(7-12)8-14(16(23)24)9-19-17(25)18(2,3)21-11-15(10-20-21)22(26)27/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 374.40 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).