3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C19H21N5O4 — CID 10000019

IUPAC3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21N5O4/c20-19(21)23-14-8-4-7-13(9-14)18(28)22-11-16(25)24-15(10-17(26)27)12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,28)(H,24,25)(H,26,27)(H4,20,21,23)
InChIKeyXWMGBLCMRLASDS-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.65
Rot. Bonds8

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10000019) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID10000019
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21N5O4/c20-19(21)23-14-8-4-7-13(9-14)18(28)22-11-16(25)24-15(10-17(26)27)12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,28)(H,24,25)(H,26,27)(H4,20,21,23)
InChIKeyXWMGBLCMRLASDS-UHFFFAOYSA-N
XLogP0.65
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.65
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 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 10000019) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is XWMGBLCMRLASDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c20-19(21)23-14-8-4-7-13(9-14)18(28)22-11-16(25)24-15(10-17(26)27)12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,28)(H,24,25)(H,26,27)(H4,20,21,23).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 383.41 g/mol, XLogP of 0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10000019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).