3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid

C26H25N5O4 — CID 90778594

IUPAC3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC2c3ccccc3-c3ccc(CCC(=O)O)cc32)c1
InChIInChI=1S/C26H25N5O4/c27-26(28)30-17-5-3-4-16(13-17)25(35)29-14-22(32)31-24-20-7-2-1-6-18(20)19-10-8-15(12-21(19)24)9-11-23(33)34/h1-8,10,12-13,24H,9,11,14H2,(H,29,35)(H,31,32)(H,33,34)(H4,27,28,30)
InChIKeyXHEJEKZBEUYRFP-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.22
Rot. Bonds8

About 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid

3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid (PubChem CID 90778594) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
PubChem CID90778594
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC2c3ccccc3-c3ccc(CCC(=O)O)cc32)c1
InChIInChI=1S/C26H25N5O4/c27-26(28)30-17-5-3-4-16(13-17)25(35)29-14-22(32)31-24-20-7-2-1-6-18(20)19-10-8-15(12-21(19)24)9-11-23(33)34/h1-8,10,12-13,24H,9,11,14H2,(H,29,35)(H,31,32)(H,33,34)(H4,27,28,30)
InChIKeyXHEJEKZBEUYRFP-UHFFFAOYSA-N
XLogP2.22
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.22
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-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
CID 70060057
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
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
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-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
CID 70070440
3-(9-amino-9H-fluoren-2-yl)propanoic acid
CID 23227315
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
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-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid?
The IUPAC name of 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid (CID 90778594) is 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid.
What is the SMILES notation for 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid?
The canonical SMILES for 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC2c3ccccc3-c3ccc(CCC(=O)O)cc32)c1.
What is the InChIKey of 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid?
The InChIKey is XHEJEKZBEUYRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c27-26(28)30-17-5-3-4-16(13-17)25(35)29-14-22(32)31-24-20-7-2-1-6-18(20)19-10-8-15(12-21(19)24)9-11-23(33)34/h1-8,10,12-13,24H,9,11,14H2,(H,29,35)(H,31,32)(H,33,34)(H4,27,28,30).
What are the key properties of 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid?
3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid has a molecular weight of 471.52 g/mol, XLogP of 2.22, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid is sourced from PubChem (CID 90778594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).