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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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).