4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid

C15H19N3O6 — CID 141383624

IUPAC4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)NNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O6/c1-15(2,3)24-14(23)16-8-11(19)17-18-12(20)9-4-6-10(7-5-9)13(21)22/h4-7H,8H2,1-3H3,(H,16,23)(H,17,19)(H,18,20)(H,21,22)
InChIKeyCRABSCZJXRTCGP-UHFFFAOYSA-N
MW337.33 g/mol
LogP0.67
Rot. Bonds4

About 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid

4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid (PubChem CID 141383624) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid
PubChem CID141383624
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)NNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O6/c1-15(2,3)24-14(23)16-8-11(19)17-18-12(20)9-4-6-10(7-5-9)13(21)22/h4-7H,8H2,1-3H3,(H,16,23)(H,17,19)(H,18,20)(H,21,22)
InChIKeyCRABSCZJXRTCGP-UHFFFAOYSA-N
XLogP0.67
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
tert-butyl N-[2-oxo-2-[2-[(4-propan-2-ylbenzoyl)amino]ethylamino]ethyl]carbamate
CID 108570352
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid?
The IUPAC name of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid (CID 141383624) is 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid is CC(C)(C)OC(=O)NCC(=O)NNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid?
The InChIKey is CRABSCZJXRTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-15(2,3)24-14(23)16-8-11(19)17-18-12(20)9-4-6-10(7-5-9)13(21)22/h4-7H,8H2,1-3H3,(H,16,23)(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid?
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid has a molecular weight of 337.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid is sourced from PubChem (CID 141383624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).