4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid

C22H26N2O6 — CID 138110003

IUPAC4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-20(27)23-13-18(16-9-11-17(12-10-16)19(25)26)24-21(28)29-14-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyWMOVHHIYCDMBIR-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.88
Rot. Bonds7

About 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid (PubChem CID 138110003) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
PubChem CID138110003
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-20(27)23-13-18(16-9-11-17(12-10-16)19(25)26)24-21(28)29-14-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyWMOVHHIYCDMBIR-UHFFFAOYSA-N
XLogP3.88
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid with MolForge

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Related Compounds

benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid (CID 138110003) is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid is CC(C)(C)OC(=O)NCC(NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The InChIKey is WMOVHHIYCDMBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)30-20(27)23-13-18(16-9-11-17(12-10-16)19(25)26)24-21(28)29-14-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 138110003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).