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

C23H23N5O4 — CID 91503513

IUPAC3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)Nc2c(CCC(=O)O)ccc3ccccc23)c1
InChIInChI=1S/C23H23N5O4/c24-23(25)27-17-6-3-5-16(12-17)22(32)26-13-19(29)28-21-15(10-11-20(30)31)9-8-14-4-1-2-7-18(14)21/h1-9,12H,10-11,13H2,(H,26,32)(H,28,29)(H,30,31)(H4,24,25,27)
InChIKeyRCYJEFWQKIOLLS-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.13
Rot. Bonds8

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

3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid (PubChem CID 91503513) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
PubChem CID91503513
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)Nc2c(CCC(=O)O)ccc3ccccc23)c1
InChIInChI=1S/C23H23N5O4/c24-23(25)27-17-6-3-5-16(12-17)22(32)26-13-19(29)28-21-15(10-11-20(30)31)9-8-14-4-1-2-7-18(14)21/h1-9,12H,10-11,13H2,(H,26,32)(H,28,29)(H,30,31)(H4,24,25,27)
InChIKeyRCYJEFWQKIOLLS-UHFFFAOYSA-N
XLogP2.13
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.13
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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Related Compounds

3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
CID 70060057
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-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
CID 70070440
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid
CID 136601206
3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
CID 90778594
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-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid (CID 91503513) is 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)Nc2c(CCC(=O)O)ccc3ccccc23)c1.
What is the InChIKey of 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid?
The InChIKey is RCYJEFWQKIOLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c24-23(25)27-17-6-3-5-16(12-17)22(32)26-13-19(29)28-21-15(10-11-20(30)31)9-8-14-4-1-2-7-18(14)21/h1-9,12H,10-11,13H2,(H,26,32)(H,28,29)(H,30,31)(H4,24,25,27).
What are the key properties of 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid?
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid has a molecular weight of 433.47 g/mol, XLogP of 2.13, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 91503513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).