4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate

C24H28N2O7 — CID 67945815

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H28N2O7/c1-24(2,3)33-20(27)14-19(22(29)31-4)26-21(28)17-11-8-12-18(13-17)25-23(30)32-15-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,25,30)(H,26,28)/t19-/m0/s1
InChIKeyJBFOUQKISLDDFC-IBGZPJMESA-N
MW456.50 g/mol
LogP3.44
Rot. Bonds8

About 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate (PubChem CID 67945815) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate
PubChem CID67945815
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H28N2O7/c1-24(2,3)33-20(27)14-19(22(29)31-4)26-21(28)17-11-8-12-18(13-17)25-23(30)32-15-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,25,30)(H,26,28)/t19-/m0/s1
InChIKeyJBFOUQKISLDDFC-IBGZPJMESA-N
XLogP3.44
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate
CID 18646529
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146630078
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate (CID 67945815) is 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate is COC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)c1cccc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate?
The InChIKey is JBFOUQKISLDDFC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O7/c1-24(2,3)33-20(27)14-19(22(29)31-4)26-21(28)17-11-8-12-18(13-17)25-23(30)32-15-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,25,30)(H,26,28)/t19-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate has a molecular weight of 456.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate is sourced from PubChem (CID 67945815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).