(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid

C11H17N3O2 — CID 156761837

IUPAC(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
SMILESCNN(NC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-12-14(13-2)10(11(15)16)8-9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyZJUYVNSLJRIFHO-JTQLQIEISA-N
MW223.28 g/mol
LogP0.25
Rot. Bonds6

About (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid

(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid (PubChem CID 156761837) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
PubChem CID156761837
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
SMILESCNN(NC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-12-14(13-2)10(11(15)16)8-9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyZJUYVNSLJRIFHO-JTQLQIEISA-N
XLogP0.25
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid (CID 156761837) is (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid is CNN(NC)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid?
The InChIKey is ZJUYVNSLJRIFHO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O2/c1-12-14(13-2)10(11(15)16)8-9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid?
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid has a molecular weight of 223.28 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 156761837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).