4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid

C16H24N2O4 — CID 120510087

IUPAC4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
SMILESCC(C)CC(NCc1ccc(C(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-10(2)7-14(16(19)20)17-9-12-5-6-13(11(3)4)15(8-12)18(21)22/h5-6,8,10-11,14,17H,7,9H2,1-4H3,(H,19,20)
InChIKeyNOEUMVAFIYKRRX-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.31
Rot. Bonds8

About 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid

4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid (PubChem CID 120510087) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
PubChem CID120510087
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
SMILESCC(C)CC(NCc1ccc(C(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-10(2)7-14(16(19)20)17-9-12-5-6-13(11(3)4)15(8-12)18(21)22/h5-6,8,10-11,14,17H,7,9H2,1-4H3,(H,19,20)
InChIKeyNOEUMVAFIYKRRX-UHFFFAOYSA-N
XLogP3.31
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid
CID 122538916
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid
CID 122037084
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
CID 122037416
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
4-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]pentanoic acid
CID 62095154
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid (CID 120510087) is 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid is CC(C)CC(NCc1ccc(C(C)C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid?
The InChIKey is NOEUMVAFIYKRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-10(2)7-14(16(19)20)17-9-12-5-6-13(11(3)4)15(8-12)18(21)22/h5-6,8,10-11,14,17H,7,9H2,1-4H3,(H,19,20).
What are the key properties of 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid?
4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 120510087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).