2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid

C15H19N3O6 — CID 120528000

IUPAC2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
SMILESCc1cc(C(=O)NCC(=O)NCC(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6/c1-9-6-10(4-5-11(9)18(23)24)13(20)16-7-12(19)17-8-15(2,3)14(21)22/h4-6H,7-8H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)
InChIKeyRBVXPOAEINNIBF-UHFFFAOYSA-N
MW337.33 g/mol
LogP0.86
Rot. Bonds7

About 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid

2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid (PubChem CID 120528000) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
PubChem CID120528000
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
SMILESCc1cc(C(=O)NCC(=O)NCC(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6/c1-9-6-10(4-5-11(9)18(23)24)13(20)16-7-12(19)17-8-15(2,3)14(21)22/h4-6H,7-8H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)
InChIKeyRBVXPOAEINNIBF-UHFFFAOYSA-N
XLogP0.86
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768661

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid (CID 120528000) is 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid is Cc1cc(C(=O)NCC(=O)NCC(C)(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid?
The InChIKey is RBVXPOAEINNIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-9-6-10(4-5-11(9)18(23)24)13(20)16-7-12(19)17-8-15(2,3)14(21)22/h4-6H,7-8H2,1-3H3,(H,16,20)(H,17,19)(H,21,22).
What are the key properties of 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid?
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid has a molecular weight of 337.33 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 120528000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).