4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid

C16H23N3O5 — CID 119253503

IUPAC4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CN(C)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H23N3O5/c1-11(2)8-12(16(21)22)9-17-15(20)10-18(3)13-6-4-5-7-14(13)19(23)24/h4-7,11-12H,8-10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyAUVYVAPSEXXQAV-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.89
Rot. Bonds9

About 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid

4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid (PubChem CID 119253503) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid
PubChem CID119253503
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CN(C)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H23N3O5/c1-11(2)8-12(16(21)22)9-17-15(20)10-18(3)13-6-4-5-7-14(13)19(23)24/h4-7,11-12H,8-10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyAUVYVAPSEXXQAV-UHFFFAOYSA-N
XLogP1.89
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 111477726
N-(2-aminoethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119383783
N-[2-(ethylamino)ethyl]-2-(N-methyl-2-nitroanilino)acetamide
CID 119507028
4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122128168
N-(1-amino-2-methylpropan-2-yl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119523219
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
N-(2-amino-1-cyclopropylethyl)-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119615260
2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 119206374
N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide
CID 95782040
2-(N-methyl-2-phenoxyanilino)-N-(2-methylpropyl)acetamide
CID 56549439
4-methyl-2-[[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid
CID 119252743
N-[1-(aminomethyl)cyclopentyl]-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119566647

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid (CID 119253503) is 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)CN(C)c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid?
The InChIKey is AUVYVAPSEXXQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-11(2)8-12(16(21)22)9-17-15(20)10-18(3)13-6-4-5-7-14(13)19(23)24/h4-7,11-12H,8-10H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 119253503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).