2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid

C11H15N3O2 — CID 146437179

IUPAC2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
SMILESNC/C(N)=N\C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15N3O2/c12-7-10(13)14-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,14)(H,15,16)
InChIKeyHWXSTDQKYHLRKM-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.00
Rot. Bonds5

About 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid

2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid (PubChem CID 146437179) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
PubChem CID146437179
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
SMILESNC/C(N)=N\C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15N3O2/c12-7-10(13)14-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,14)(H,15,16)
InChIKeyHWXSTDQKYHLRKM-UHFFFAOYSA-N
XLogP-0.00
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
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

(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid
CID 15342318
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957
2-aminoacetic acid;2-amino-3-phenylpropanoic acid
CID 22149659
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2S)-2-isothiocyanato-3-phenylpropanamide
CID 150016333

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid (CID 146437179) is 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid is NC/C(N)=N\C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid?
The InChIKey is HWXSTDQKYHLRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-7-10(13)14-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,14)(H,15,16).
What are the key properties of 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid?
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid has a molecular weight of 221.26 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid is sourced from PubChem (CID 146437179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).