[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate

C23H28N2O6 — CID 70090876

IUPAC[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28N2O6/c1-16(25-22(28)29-15-18-8-6-5-7-9-18)20(26)30-19-12-10-17(11-13-19)14-24-21(27)31-23(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyUYZZNJJTYCTYTI-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.93
Rot. Bonds7

About [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate

[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 70090876) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID70090876
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28N2O6/c1-16(25-22(28)29-15-18-8-6-5-7-9-18)20(26)30-19-12-10-17(11-13-19)14-24-21(27)31-23(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyUYZZNJJTYCTYTI-UHFFFAOYSA-N
XLogP3.93
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
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
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
benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
CID 90301490
(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid
CID 102434965

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate (CID 70090876) is [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is UYZZNJJTYCTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-16(25-22(28)29-15-18-8-6-5-7-9-18)20(26)30-19-12-10-17(11-13-19)14-24-21(27)31-23(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 428.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 70090876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).