4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid

C17H26N2O4 — CID 122077360

IUPAC4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCCCOc1ccccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H26N2O4/c1-4-5-12-23-14-9-7-6-8-13(14)18-16(22)19-17(2,3)11-10-15(20)21/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyOHWRHTZPIHESNS-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.63
Rot. Bonds9

About 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122077360) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122077360
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCCCOc1ccccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H26N2O4/c1-4-5-12-23-14-9-7-6-8-13(14)18-16(22)19-17(2,3)11-10-15(20)21/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyOHWRHTZPIHESNS-UHFFFAOYSA-N
XLogP3.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(cyclopropylmethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122085443
4-[2-(tert-butylcarbamoylamino)phenoxy]butanoic acid
CID 89492843
1,3-bis(2-butoxyphenyl)urea
CID 17170447
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-methyl-4-[[2-(oxan-2-ylmethoxy)phenyl]carbamoylamino]pentanoic acid
CID 122077814
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
N-(2-butoxyphenyl)propanamide
CID 15943029
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122078222
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 122077360) is 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid is CCCCOc1ccccc1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is OHWRHTZPIHESNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-5-12-23-14-9-7-6-8-13(14)18-16(22)19-17(2,3)11-10-15(20)21/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122077360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).