3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid

C18H26N4O6 — CID 143672011

IUPAC3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid
SMILESCc1ccc(NC(=O)NCCCCC(CC(=O)O)NC(=O)NCC(=O)O)cc1
InChIInChI=1S/C18H26N4O6/c1-12-5-7-13(8-6-12)21-17(27)19-9-3-2-4-14(10-15(23)24)22-18(28)20-11-16(25)26/h5-8,14H,2-4,9-11H2,1H3,(H,23,24)(H,25,26)(H2,19,21,27)(H2,20,22,28)
InChIKeySKNLMFXKUBKOEP-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.51
Rot. Bonds11

About 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid

3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid (PubChem CID 143672011) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid
PubChem CID143672011
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid
SMILESCc1ccc(NC(=O)NCCCCC(CC(=O)O)NC(=O)NCC(=O)O)cc1
InChIInChI=1S/C18H26N4O6/c1-12-5-7-13(8-6-12)21-17(27)19-9-3-2-4-14(10-15(23)24)22-18(28)20-11-16(25)26/h5-8,14H,2-4,9-11H2,1H3,(H,23,24)(H,25,26)(H2,19,21,27)(H2,20,22,28)
InChIKeySKNLMFXKUBKOEP-UHFFFAOYSA-N
XLogP1.51
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
CID 143672056
1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea
CID 159537469
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
N-methyl-8-[(4-methylphenyl)carbamoylamino]-2-oxooctanamide
CID 70068338
1-(2-chloroprop-2-enyl)-3-(4-methylphenyl)urea
CID 115640170
1-hexan-3-yl-3-(4-methylphenyl)urea
CID 134360432
2-[(4-ethoxyphenyl)carbamoylamino]acetic acid
CID 12856017

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid?
The IUPAC name of 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid (CID 143672011) is 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid?
The canonical SMILES for 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid is Cc1ccc(NC(=O)NCCCCC(CC(=O)O)NC(=O)NCC(=O)O)cc1.
What is the InChIKey of 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid?
The InChIKey is SKNLMFXKUBKOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-12-5-7-13(8-6-12)21-17(27)19-9-3-2-4-14(10-15(23)24)22-18(28)20-11-16(25)26/h5-8,14H,2-4,9-11H2,1H3,(H,23,24)(H,25,26)(H2,19,21,27)(H2,20,22,28).
What are the key properties of 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid?
3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid has a molecular weight of 394.43 g/mol, XLogP of 1.51, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 143672011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).