4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid

C13H16N2O5 — CID 166393728

IUPAC4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid
SMILESCCC(C)OC(=O)NNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-3-8(2)20-13(19)15-14-11(16)9-4-6-10(7-5-9)12(17)18/h4-8H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyYXBUBQQINGUXOR-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.55
Rot. Bonds4

About 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid

4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid (PubChem CID 166393728) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid
PubChem CID166393728
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid
SMILESCCC(C)OC(=O)NNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-3-8(2)20-13(19)15-14-11(16)9-4-6-10(7-5-9)12(17)18/h4-8H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyYXBUBQQINGUXOR-UHFFFAOYSA-N
XLogP1.55
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-yloxybenzoic acid
CID 5132695
4-butan-2-yloxy-N'-(2-phenylacetyl)benzohydrazide
CID 17141392
4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106881
N'-(4-butan-2-yloxybenzoyl)-4-(2-methylpropoxy)benzohydrazide
CID 17141455
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N'-(4-butan-2-yloxybenzoyl)-4-prop-2-enoxybenzohydrazide
CID 17141451
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid
CID 141383624
4-(benzamidocarbamoyl)-N-butan-2-ylbenzenesulfonamide
CID 46651946
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
3-[(2S)-butan-2-yl]oxy-N'-(4-chlorobenzoyl)benzohydrazide
CID 40614005
N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 9492699
butan-2-yl (2S)-2-benzamido-3-hydroxypropanoate
CID 101068168

Frequently Asked Questions

What is the IUPAC name of 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid?
The IUPAC name of 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid (CID 166393728) is 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid is CCC(C)OC(=O)NNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid?
The InChIKey is YXBUBQQINGUXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-8(2)20-13(19)15-14-11(16)9-4-6-10(7-5-9)12(17)18/h4-8H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid?
4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(butan-2-yloxycarbonylamino)carbamoyl]benzoic acid is sourced from PubChem (CID 166393728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).