4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid

C14H16ClN3O6 — CID 119173026

IUPAC4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O6/c1-17(7-3-6-12(20)21)11(19)8-16-14(22)13-9(15)4-2-5-10(13)18(23)24/h2,4-5H,3,6-8H2,1H3,(H,16,22)(H,20,21)
InChIKeyTUDOWPCESULUGK-UHFFFAOYSA-N
MW357.75 g/mol
LogP1.30
Rot. Bonds8

About 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid

4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid (PubChem CID 119173026) has the molecular formula C14H16ClN3O6 and a molecular weight of 357.75 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
PubChem CID119173026
Molecular FormulaC14H16ClN3O6
Molecular Weight357.75 g/mol
Exact Mass357.07
IUPAC Name4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O6/c1-17(7-3-6-12(20)21)11(19)8-16-14(22)13-9(15)4-2-5-10(13)18(23)24/h2,4-5H,3,6-8H2,1H3,(H,16,22)(H,20,21)
InChIKeyTUDOWPCESULUGK-UHFFFAOYSA-N
XLogP1.30
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 51.30
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

3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 60988640
2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
CID 107202351
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
4-[methyl-[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 43359941
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid (CID 119173026) is 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid?
The InChIKey is TUDOWPCESULUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O6/c1-17(7-3-6-12(20)21)11(19)8-16-14(22)13-9(15)4-2-5-10(13)18(23)24/h2,4-5H,3,6-8H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid?
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid has a molecular weight of 357.75 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 119173026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).