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

C19H21N5O4 — CID 20666990

IUPAC2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C19H21N5O4/c1-11(25)22-16(18(27)28)9-12-5-7-14(8-6-12)23-17(26)13-3-2-4-15(10-13)24-19(20)21/h2-8,10,16H,9H2,1H3,(H,22,25)(H,23,26)(H,27,28)(H4,20,21,24)
InChIKeyLJRNCZFZZOWSEH-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.98
Rot. Bonds7

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

2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 20666990) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID20666990
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C19H21N5O4/c1-11(25)22-16(18(27)28)9-12-5-7-14(8-6-12)23-17(26)13-3-2-4-15(10-13)24-19(20)21/h2-8,10,16H,9H2,1H3,(H,22,25)(H,23,26)(H,27,28)(H4,20,21,24)
InChIKeyLJRNCZFZZOWSEH-UHFFFAOYSA-N
XLogP0.98
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (CID 20666990) is 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid is CC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is LJRNCZFZZOWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-11(25)22-16(18(27)28)9-12-5-7-14(8-6-12)23-17(26)13-3-2-4-15(10-13)24-19(20)21/h2-8,10,16H,9H2,1H3,(H,22,25)(H,23,26)(H,27,28)(H4,20,21,24).
What are the key properties of 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 383.41 g/mol, XLogP of 0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 20666990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).