(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid

C20H26N2O3 — CID 54167704

IUPAC(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid
SMILESCN(CCCON[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-22(16-18-11-6-3-7-12-18)13-8-14-25-21-19(20(23)24)15-17-9-4-2-5-10-17/h2-7,9-12,19,21H,8,13-16H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyOSUSSVAOHCASIM-IBGZPJMESA-N
MW342.44 g/mol
LogP2.73
Rot. Bonds11

About (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid

(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid (PubChem CID 54167704) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid
PubChem CID54167704
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid
SMILESCN(CCCON[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-22(16-18-11-6-3-7-12-18)13-8-14-25-21-19(20(23)24)15-17-9-4-2-5-10-17/h2-7,9-12,19,21H,8,13-16H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyOSUSSVAOHCASIM-IBGZPJMESA-N
XLogP2.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-hydroxyethoxyamino)-3-phenylpropanoic acid
CID 174617548
2-(2-aminoethoxyamino)-3-phenylpropanoic acid
CID 174702432
CID 59686548
CID 59686548
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361
3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081160
(2S)-3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081161
(2S)-3-phenyl-2-(2-piperidin-1-ylethoxyamino)propanoic acid
CID 54418063
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843664
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid (CID 54167704) is (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid is CN(CCCON[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid?
The InChIKey is OSUSSVAOHCASIM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2O3/c1-22(16-18-11-6-3-7-12-18)13-8-14-25-21-19(20(23)24)15-17-9-4-2-5-10-17/h2-7,9-12,19,21H,8,13-16H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid?
(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid has a molecular weight of 342.44 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid is sourced from PubChem (CID 54167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).