3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid

C13H17NO4 — CID 63795289

IUPAC3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
SMILESCC(C)OC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)18-13(17)14-7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyYCRIMXPLNASYFD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.06
Rot. Bonds5

About 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid

3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid (PubChem CID 63795289) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
PubChem CID63795289
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
SMILESCC(C)OC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)18-13(17)14-7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyYCRIMXPLNASYFD-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 63794758
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid (CID 63795289) is 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid is CC(C)OC(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid?
The InChIKey is YCRIMXPLNASYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)18-13(17)14-7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid?
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 63795289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).