2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid

C20H29ClN2O4 — CID 120528522

IUPAC2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C(=O)O
InChIInChI=1S/C20H29ClN2O4/c1-12(2)8-13(19(26)27)11-22-18(25)15-9-14(6-7-16(15)21)23-17(24)10-20(3,4)5/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeySEBOXUKDSSJWAC-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.19
Rot. Bonds8

About 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid

2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 120528522) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
PubChem CID120528522
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C(=O)O
InChIInChI=1S/C20H29ClN2O4/c1-12(2)8-13(19(26)27)11-22-18(25)15-9-14(6-7-16(15)21)23-17(24)10-20(3,4)5/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeySEBOXUKDSSJWAC-UHFFFAOYSA-N
XLogP4.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 122126467
4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120534859
N-(2-amino-2-ethylbutyl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 119644009
2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103791345
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119525205
2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474107
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
N-(3-amino-2-methylpropyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119997159
2-[[[2-chloro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 119253358
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 81110372
[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate
CID 96524520
2-chloro-5-(3,3-dimethylbutanoylamino)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119390511

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid (CID 120528522) is 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is SEBOXUKDSSJWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-12(2)8-13(19(26)27)11-22-18(25)15-9-14(6-7-16(15)21)23-17(24)10-20(3,4)5/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid?
2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 396.92 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120528522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).