4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid

C16H24N2O4 — CID 122128168

IUPAC4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(C)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(2)8-14(16(19)20)10-17-12(3)9-13-6-4-5-7-15(13)18(21)22/h4-7,11-12,14,17H,8-10H2,1-3H3,(H,19,20)
InChIKeyLOGKVEVDYGNQHQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.86
Rot. Bonds9

About 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid

4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid (PubChem CID 122128168) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
PubChem CID122128168
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(C)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(2)8-14(16(19)20)10-17-12(3)9-13-6-4-5-7-15(13)18(21)22/h4-7,11-12,14,17H,8-10H2,1-3H3,(H,19,20)
InChIKeyLOGKVEVDYGNQHQ-UHFFFAOYSA-N
XLogP2.86
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.86
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-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122127944
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid
CID 119253503
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70073674
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
CID 87131182

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid (CID 122128168) is 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid is CC(C)CC(CNC(C)Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid?
The InChIKey is LOGKVEVDYGNQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)8-14(16(19)20)10-17-12(3)9-13-6-4-5-7-15(13)18(21)22/h4-7,11-12,14,17H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid?
4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid is sourced from PubChem (CID 122128168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).