ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid

C24H38N2O5 — CID 178048670

IUPACethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid
SMILESCC.CC(C)C(=O)CCCCCNc1cc(C(=O)NCC(=O)O)cc(C(=O)C(C)C)c1
InChIInChI=1S/C22H32N2O5.C2H6/c1-14(2)19(25)8-6-5-7-9-23-18-11-16(21(28)15(3)4)10-17(12-18)22(29)24-13-20(26)27;1-2/h10-12,14-15,23H,5-9,13H2,1-4H3,(H,24,29)(H,26,27);1-2H3
InChIKeyIOYSBRPBBSQPKW-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.56
Rot. Bonds13

About ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid

ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid (PubChem CID 178048670) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Nameethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid
PubChem CID178048670
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Nameethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid
SMILESCC.CC(C)C(=O)CCCCCNc1cc(C(=O)NCC(=O)O)cc(C(=O)C(C)C)c1
InChIInChI=1S/C22H32N2O5.C2H6/c1-14(2)19(25)8-6-5-7-9-23-18-11-16(21(28)15(3)4)10-17(12-18)22(29)24-13-20(26)27;1-2/h10-12,14-15,23H,5-9,13H2,1-4H3,(H,24,29)(H,26,27);1-2H3
InChIKeyIOYSBRPBBSQPKW-UHFFFAOYSA-N
XLogP4.56
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-acetyl-5-[(4-methyl-3-oxopentyl)amino]benzoyl]amino]acetic acid
CID 178048157
2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid
CID 178048722
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
N-(7-methyl-6-oxooctyl)-4-propan-2-ylbenzamide
CID 167366096
1-[3-acetyl-5-(ethylamino)phenyl]-2-methylpropan-1-one;ethane
CID 142455262
2-methyl-N-(9-methyl-8-oxodecyl)propanamide
CID 167573684
2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
CID 20525838
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
1-[3-(ethylamino)-5-(propan-2-ylamino)phenyl]-2-methylpropan-1-one
CID 146976861
1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine
CID 161220157
N-(6-methyl-2,5-dioxoheptyl)benzamide
CID 171414098
7-methyl-N-[6-[(7-methyl-6-oxooctanoyl)amino]hexyl]-6-oxooctanamide;molecular hydrogen
CID 145408102

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid?
The IUPAC name of ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid (CID 178048670) is ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid.
What is the SMILES notation for ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid?
The canonical SMILES for ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid is CC.CC(C)C(=O)CCCCCNc1cc(C(=O)NCC(=O)O)cc(C(=O)C(C)C)c1.
What is the InChIKey of ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid?
The InChIKey is IOYSBRPBBSQPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5.C2H6/c1-14(2)19(25)8-6-5-7-9-23-18-11-16(21(28)15(3)4)10-17(12-18)22(29)24-13-20(26)27;1-2/h10-12,14-15,23H,5-9,13H2,1-4H3,(H,24,29)(H,26,27);1-2H3.
What are the key properties of ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid?
ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid has a molecular weight of 434.58 g/mol, XLogP of 4.56, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 178048670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).