2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid

C18H26N4O7 — CID 165150338

IUPAC2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H26N4O7/c1-5-11(4)16(18(24)25)20-17(23)14(8-10(2)3)19-13-7-6-12(21(26)27)9-15(13)22(28)29/h6-7,9-11,14,16,19H,5,8H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyIZSOFDPUHKNKCK-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.95
Rot. Bonds11

About 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid

2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 165150338) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID165150338
Molecular FormulaC18H26N4O7
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Name2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H26N4O7/c1-5-11(4)16(18(24)25)20-17(23)14(8-10(2)3)19-13-7-6-12(21(26)27)9-15(13)22(28)29/h6-7,9-11,14,16,19H,5,8H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyIZSOFDPUHKNKCK-UHFFFAOYSA-N
XLogP2.95
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
CID 610925
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid (CID 165150338) is 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is IZSOFDPUHKNKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7/c1-5-11(4)16(18(24)25)20-17(23)14(8-10(2)3)19-13-7-6-12(21(26)27)9-15(13)22(28)29/h6-7,9-11,14,16,19H,5,8H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid?
2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 410.43 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 165150338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).