3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

C21H25N5O5 — CID 20667015

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C21H25N5O5/c1-12(2)31-21(30)26-17(19(28)29)10-13-6-8-15(9-7-13)24-18(27)14-4-3-5-16(11-14)25-20(22)23/h3-9,11-12,17H,10H2,1-2H3,(H,24,27)(H,26,30)(H,28,29)(H4,22,23,25)
InChIKeyXOCAITJQZBYGFQ-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.97
Rot. Bonds8

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (PubChem CID 20667015) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
PubChem CID20667015
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C21H25N5O5/c1-12(2)31-21(30)26-17(19(28)29)10-13-6-8-15(9-7-13)24-18(27)14-4-3-5-16(11-14)25-20(22)23/h3-9,11-12,17H,10H2,1-2H3,(H,24,27)(H,26,30)(H,28,29)(H4,22,23,25)
InChIKeyXOCAITJQZBYGFQ-UHFFFAOYSA-N
XLogP1.97
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (CID 20667015) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The InChIKey is XOCAITJQZBYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-12(2)31-21(30)26-17(19(28)29)10-13-6-8-15(9-7-13)24-18(27)14-4-3-5-16(11-14)25-20(22)23/h3-9,11-12,17H,10H2,1-2H3,(H,24,27)(H,26,30)(H,28,29)(H4,22,23,25).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid has a molecular weight of 427.46 g/mol, XLogP of 1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 20667015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).