(2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid

C11H15N3O2 — CID 138546911

IUPAC(2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid
SMILES[H]/N=C(\N)Cc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H15N3O2/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H3,13,14)(H,15,16)/t9-/m0/s1
InChIKeyKZBNEQBDBAVNGO-VIFPVBQESA-N
MW221.26 g/mol
LogP0.12
Rot. Bonds5

About (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid (PubChem CID 138546911) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid
PubChem CID138546911
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid
SMILES[H]/N=C(\N)Cc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H15N3O2/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H3,13,14)(H,15,16)/t9-/m0/s1
InChIKeyKZBNEQBDBAVNGO-VIFPVBQESA-N
XLogP0.12
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.12
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

(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
CID 169025021
2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
2-[4-(2-methylpropyl)phenyl]ethanimidamide
CID 58177919
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
2-amino-3-(4-methanimidoylphenyl)propanoic acid
CID 143283846
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-phenylethanimidamide
CID 27787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid (CID 138546911) is (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid is [H]/N=C(\N)Cc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid?
The InChIKey is KZBNEQBDBAVNGO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O2/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H3,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid is sourced from PubChem (CID 138546911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).