4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C23H27N3O6 — CID 91108741

IUPAC4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)ON=C(N)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27N3O6/c1-23(2,3)31-22(29)25-18(21(28)30-15-16-10-6-4-7-11-16)14-19(27)32-26-20(24)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H2,24,26)(H,25,29)/t18-/m0/s1
InChIKeyMATNQCNHVZJXTB-SFHVURJKSA-N
MW441.48 g/mol
LogP2.88
Rot. Bonds8

About 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 91108741) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID91108741
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)ON=C(N)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27N3O6/c1-23(2,3)31-22(29)25-18(21(28)30-15-16-10-6-4-7-11-16)14-19(27)32-26-20(24)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H2,24,26)(H,25,29)/t18-/m0/s1
InChIKeyMATNQCNHVZJXTB-SFHVURJKSA-N
XLogP2.88
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate with MolForge

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Related Compounds

1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 166021427
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 91108741) is 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@@H](CC(=O)ON=C(N)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is MATNQCNHVZJXTB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-23(2,3)31-22(29)25-18(21(28)30-15-16-10-6-4-7-11-16)14-19(27)32-26-20(24)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H2,24,26)(H,25,29)/t18-/m0/s1.
What are the key properties of 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 441.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 91108741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).