2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid

C15H22N2O3 — CID 106330639

IUPAC2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid
SMILESCCC(C)(CC)NC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-15(3,5-2)17-14(20)16-12-8-6-11(7-9-12)10-13(18)19/h6-9H,4-5,10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyYXDCZZQCQORDPO-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.01
Rot. Bonds6

About 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid

2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid (PubChem CID 106330639) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid
PubChem CID106330639
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid
SMILESCCC(C)(CC)NC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-15(3,5-2)17-14(20)16-12-8-6-11(7-9-12)10-13(18)19/h6-9H,4-5,10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyYXDCZZQCQORDPO-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid
CID 106330128
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403
2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
CID 124749051
1-(4-tert-butylphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71924647
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
2-[4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 113424569
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid
CID 108909914
1-tert-butyl-3-(4-propylphenyl)urea
CID 113218267
2-methyl-2-[(4-propylphenyl)carbamoylamino]propanoic acid
CID 61265165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid (CID 106330639) is 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid is CCC(C)(CC)NC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid?
The InChIKey is YXDCZZQCQORDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-15(3,5-2)17-14(20)16-12-8-6-11(7-9-12)10-13(18)19/h6-9H,4-5,10H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid?
2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 106330639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).