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

C17H20N6O3 — CID 20666953

IUPAC2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(NC(=O)Nc2ccc(CC(N)C(=O)O)cc2)c1
InChIInChI=1S/C17H20N6O3/c18-14(15(24)25)8-10-4-6-11(7-5-10)22-17(26)23-13-3-1-2-12(9-13)21-16(19)20/h1-7,9,14H,8,18H2,(H,24,25)(H4,19,20,21)(H2,22,23,26)
InChIKeyILPZBQGXEHDFFG-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.19
Rot. Bonds6

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

2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 20666953) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID20666953
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(NC(=O)Nc2ccc(CC(N)C(=O)O)cc2)c1
InChIInChI=1S/C17H20N6O3/c18-14(15(24)25)8-10-4-6-11(7-5-10)22-17(26)23-13-3-1-2-12(9-13)21-16(19)20/h1-7,9,14H,8,18H2,(H,24,25)(H4,19,20,21)(H2,22,23,26)
InChIKeyILPZBQGXEHDFFG-UHFFFAOYSA-N
XLogP1.19
TPSA168.85 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 51.19
H-Bond Donors ≤ 56
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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Related Compounds

(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
N-[3-(1-aminoethylideneamino)phenyl]acetamide
CID 63173502

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid (CID 20666953) is 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid is NC(N)=Nc1cccc(NC(=O)Nc2ccc(CC(N)C(=O)O)cc2)c1.
What is the InChIKey of 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is ILPZBQGXEHDFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c18-14(15(24)25)8-10-4-6-11(7-5-10)22-17(26)23-13-3-1-2-12(9-13)21-16(19)20/h1-7,9,14H,8,18H2,(H,24,25)(H4,19,20,21)(H2,22,23,26).
What are the key properties of 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 356.39 g/mol, XLogP of 1.19, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 20666953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).