2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid

C13H18N2O4 — CID 61188461

IUPAC2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
SMILESCCC(C)NC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-3-9(2)14-13(18)15-10-5-4-6-11(7-10)19-8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPOUZXQJBTOWOKQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.07
Rot. Bonds6

About 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid

2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid (PubChem CID 61188461) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
PubChem CID61188461
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
SMILESCCC(C)NC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-3-9(2)14-13(18)15-10-5-4-6-11(7-10)19-8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPOUZXQJBTOWOKQ-UHFFFAOYSA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-[[3-(ethylamino)-2-methylpropanoyl]amino]phenoxy]acetic acid
CID 63771678
(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 78972422
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557
2-[3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenoxy]acetic acid
CID 61199513
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
2-[3-(2-methoxyethylcarbamoylamino)phenoxy]acetic acid
CID 61186992
2-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194737

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid (CID 61188461) is 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid is CCC(C)NC(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid?
The InChIKey is POUZXQJBTOWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-9(2)14-13(18)15-10-5-4-6-11(7-10)19-8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid?
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid is sourced from PubChem (CID 61188461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).