3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid

C21H21N5O5 — CID 70060057

IUPAC3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)Nc2c(CCC(=O)O)oc3ccccc23)c1
InChIInChI=1S/C21H21N5O5/c22-21(23)25-13-5-3-4-12(10-13)20(30)24-11-17(27)26-19-14-6-1-2-7-15(14)31-16(19)8-9-18(28)29/h1-7,10H,8-9,11H2,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25)
InChIKeyPZJLLMVFBQHKBU-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.72
Rot. Bonds8

About 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid

3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid (PubChem CID 70060057) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
PubChem CID70060057
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)Nc2c(CCC(=O)O)oc3ccccc23)c1
InChIInChI=1S/C21H21N5O5/c22-21(23)25-13-5-3-4-12(10-13)20(30)24-11-17(27)26-19-14-6-1-2-7-15(14)31-16(19)8-9-18(28)29/h1-7,10H,8-9,11H2,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25)
InChIKeyPZJLLMVFBQHKBU-UHFFFAOYSA-N
XLogP1.72
TPSA173.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.72
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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Related Compounds

3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
CID 57127045
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
CID 90778594
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
CID 70070440
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid (CID 70060057) is 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)Nc2c(CCC(=O)O)oc3ccccc23)c1.
What is the InChIKey of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid?
The InChIKey is PZJLLMVFBQHKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c22-21(23)25-13-5-3-4-12(10-13)20(30)24-11-17(27)26-19-14-6-1-2-7-15(14)31-16(19)8-9-18(28)29/h1-7,10H,8-9,11H2,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25).
What are the key properties of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid?
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid has a molecular weight of 423.43 g/mol, XLogP of 1.72, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 70060057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).