2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid

C10H12N4O3 — CID 22608274

IUPAC2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C10H12N4O3/c11-10(12)14-7-3-1-2-6(4-7)9(17)13-5-8(15)16/h1-4H,5H2,(H,13,17)(H,15,16)(H4,11,12,14)
InChIKeyCGWAJTPICAYTHF-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.59
Rot. Bonds4

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

2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid (PubChem CID 22608274) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
PubChem CID22608274
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C10H12N4O3/c11-10(12)14-7-3-1-2-6(4-7)9(17)13-5-8(15)16/h1-4H,5H2,(H,13,17)(H,15,16)(H4,11,12,14)
InChIKeyCGWAJTPICAYTHF-UHFFFAOYSA-N
XLogP-0.59
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
CID 70211014
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
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2,3-dihydro-1H-pyrazol-3-yl)propanoic acid
CID 20745188
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
CID 57127045
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid (CID 22608274) is 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid?
The InChIKey is CGWAJTPICAYTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c11-10(12)14-7-3-1-2-6(4-7)9(17)13-5-8(15)16/h1-4H,5H2,(H,13,17)(H,15,16)(H4,11,12,14).
What are the key properties of 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid?
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid has a molecular weight of 236.23 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 22608274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).