3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid

C15H22N2O4 — CID 81065816

IUPAC3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
SMILESCC(CNC(=O)Nc1ccc(OC(C)C)cc1)CC(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(2)21-13-6-4-12(5-7-13)17-15(20)16-9-11(3)8-14(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyLNVYFSAEYURMOR-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.71
Rot. Bonds7

About 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid

3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid (PubChem CID 81065816) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
PubChem CID81065816
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
SMILESCC(CNC(=O)Nc1ccc(OC(C)C)cc1)CC(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(2)21-13-6-4-12(5-7-13)17-15(20)16-9-11(3)8-14(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyLNVYFSAEYURMOR-UHFFFAOYSA-N
XLogP2.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
2-[2-[(4-propan-2-yloxyphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463310
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
ethyl 2-[(4-propan-2-yloxyphenyl)carbamoylamino]acetate
CID 43445676
1-(2-methyl-2-phenylpropyl)-3-(4-propan-2-yloxyphenyl)urea
CID 113213293
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-(3-hydroxy-3-phenylpropyl)-3-(4-propan-2-yloxyphenyl)urea
CID 111578950
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
2-chloro-N-[(4-propan-2-yloxyphenyl)carbamoyl]acetamide
CID 43146435
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid (CID 81065816) is 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid is CC(CNC(=O)Nc1ccc(OC(C)C)cc1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is LNVYFSAEYURMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)21-13-6-4-12(5-7-13)17-15(20)16-9-11(3)8-14(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid?
3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 81065816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).