2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid

C18H26N2O4 — CID 120528480

IUPAC2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NCC(CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C18H26N2O4/c1-11(2)7-15(18(23)24)9-19-16(21)10-20-17(22)14-6-5-12(3)13(4)8-14/h5-6,8,11,15H,7,9-10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyXJLGYNNINVBXKC-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.90
Rot. Bonds8

About 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid

2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 120528480) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid
PubChem CID120528480
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NCC(CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C18H26N2O4/c1-11(2)7-15(18(23)24)9-19-16(21)10-20-17(22)14-6-5-12(3)13(4)8-14/h5-6,8,11,15H,7,9-10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyXJLGYNNINVBXKC-UHFFFAOYSA-N
XLogP1.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120523616
3,4-dimethyl-N-[2-oxo-2-(2-phenylbutylamino)ethyl]benzamide
CID 51213384
3,4-dimethyl-N-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 32559240
2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120534617
N-[2-[2-[di(propan-2-yl)amino]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 18160821
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3,4-dimethyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 7534879
N-[2-[[2-(diethylamino)-2-phenylethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 18167164
N-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 26796426
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
N-[2-[[2-(dimethylamino)-3-phenylpropyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51186432
2-cyclopropyl-2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]acetic acid
CID 120521115

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid (CID 120528480) is 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid is Cc1ccc(C(=O)NCC(=O)NCC(CC(C)C)C(=O)O)cc1C.
What is the InChIKey of 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is XJLGYNNINVBXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11(2)7-15(18(23)24)9-19-16(21)10-20-17(22)14-6-5-12(3)13(4)8-14/h5-6,8,11,15H,7,9-10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid?
2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120528480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).