2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid

C16H22N2O5 — CID 123748568

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O5/c1-5-11(18-15(22)23-16(2,3)4)13(19)17-12-9-7-6-8-10(12)14(20)21/h6-9,11H,5H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyJKJSMRHIWFFZJA-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid (PubChem CID 123748568) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
PubChem CID123748568
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O5/c1-5-11(18-15(22)23-16(2,3)4)13(19)17-12-9-7-6-8-10(12)14(20)21/h6-9,11H,5H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyJKJSMRHIWFFZJA-UHFFFAOYSA-N
XLogP2.63
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 10552473
tert-butyl N-[(3S)-1-(2-acetylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 167063153
2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoic acid
CID 18323076
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 110428354

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid (CID 123748568) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid is CCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
The InChIKey is JKJSMRHIWFFZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-11(18-15(22)23-16(2,3)4)13(19)17-12-9-7-6-8-10(12)14(20)21/h6-9,11H,5H2,1-4H3,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid is sourced from PubChem (CID 123748568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).