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

C15H18ClN3O6 — CID 119188346

IUPAC2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H18ClN3O6/c1-8(2)6-10(15(22)23)18-12(20)7-17-14(21)13-9(16)4-3-5-11(13)19(24)25/h3-5,8,10H,6-7H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)
InChIKeyCXMKHJOQQFOBIK-UHFFFAOYSA-N
MW371.78 g/mol
LogP1.59
Rot. Bonds8

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

2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 119188346) has the molecular formula C15H18ClN3O6 and a molecular weight of 371.78 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID119188346
Molecular FormulaC15H18ClN3O6
Molecular Weight371.78 g/mol
Exact Mass371.09
IUPAC Name2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H18ClN3O6/c1-8(2)6-10(15(22)23)18-12(20)7-17-14(21)13-9(16)4-3-5-11(13)19(24)25/h3-5,8,10H,6-7H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)
InChIKeyCXMKHJOQQFOBIK-UHFFFAOYSA-N
XLogP1.59
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.59
H-Bond Donors ≤ 53
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

2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694616
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119667313
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 119217658
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 119188346) is 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is CXMKHJOQQFOBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O6/c1-8(2)6-10(15(22)23)18-12(20)7-17-14(21)13-9(16)4-3-5-11(13)19(24)25/h3-5,8,10H,6-7H2,1-2H3,(H,17,21)(H,18,20)(H,22,23).
What are the key properties of 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 371.78 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).