dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C24H28N2O7 — CID 10742445

IUPACdimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H28N2O7/c1-24(2,3)33-23(30)26-19(11-15-9-7-6-8-10-15)20(27)25-18-13-16(21(28)31-4)12-17(14-18)22(29)32-5/h6-10,12-14,19H,11H2,1-5H3,(H,25,27)(H,26,30)/t19-/m0/s1
InChIKeyJAXROFSZQISWRT-IBGZPJMESA-N
MW456.50 g/mol
LogP3.33
Rot. Bonds7

About dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 10742445) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID10742445
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Namedimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H28N2O7/c1-24(2,3)33-23(30)26-19(11-15-9-7-6-8-10-15)20(27)25-18-13-16(21(28)31-4)12-17(14-18)22(29)32-5/h6-10,12-14,19H,11H2,1-5H3,(H,25,27)(H,26,30)/t19-/m0/s1
InChIKeyJAXROFSZQISWRT-IBGZPJMESA-N
XLogP3.33
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 10742445) is dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is JAXROFSZQISWRT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O7/c1-24(2,3)33-23(30)26-19(11-15-9-7-6-8-10-15)20(27)25-18-13-16(21(28)31-4)12-17(14-18)22(29)32-5/h6-10,12-14,19H,11H2,1-5H3,(H,25,27)(H,26,30)/t19-/m0/s1.
What are the key properties of dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10742445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).