ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H31N5O5 — CID 21191472

IUPACethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N5O5/c1-5-33-21(31)19(29-23(32)34-24(2,3)4)13-15-9-11-17(12-10-15)27-20(30)16-7-6-8-18(14-16)28-22(25)26/h6-12,14,19H,5,13H2,1-4H3,(H,27,30)(H,29,32)(H4,25,26,28)
InChIKeyXBKZMLGZVUNYDK-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.84
Rot. Bonds8

About ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 21191472) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID21191472
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Nameethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N5O5/c1-5-33-21(31)19(29-23(32)34-24(2,3)4)13-15-9-11-17(12-10-15)27-20(30)16-7-6-8-18(14-16)28-22(25)26/h6-12,14,19H,5,13H2,1-4H3,(H,27,30)(H,29,32)(H4,25,26,28)
InChIKeyXBKZMLGZVUNYDK-UHFFFAOYSA-N
XLogP2.84
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
ethyl 3-[4-[(2-cyanoacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168523359
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
CID 135723165
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate
CID 20667119
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 21191472) is ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XBKZMLGZVUNYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-5-33-21(31)19(29-23(32)34-24(2,3)4)13-15-9-11-17(12-10-15)27-20(30)16-7-6-8-18(14-16)28-22(25)26/h6-12,14,19H,5,13H2,1-4H3,(H,27,30)(H,29,32)(H4,25,26,28).
What are the key properties of ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 469.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 21191472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).