2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid

C15H21NO7 — CID 170271296

IUPAC2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid
SMILESCN(C(Cc1ccccc1)C(=O)O)C1(O)OC(CO)C(O)C1O
InChIInChI=1S/C15H21NO7/c1-16(15(22)13(19)12(18)11(8-17)23-15)10(14(20)21)7-9-5-3-2-4-6-9/h2-6,10-13,17-19,22H,7-8H2,1H3,(H,20,21)
InChIKeyUWLSPFLHSUDXHP-UHFFFAOYSA-N
MW327.33 g/mol
LogP-1.63
Rot. Bonds6

About 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid

2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 170271296) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID170271296
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid
SMILESCN(C(Cc1ccccc1)C(=O)O)C1(O)OC(CO)C(O)C1O
InChIInChI=1S/C15H21NO7/c1-16(15(22)13(19)12(18)11(8-17)23-15)10(14(20)21)7-9-5-3-2-4-6-9/h2-6,10-13,17-19,22H,7-8H2,1H3,(H,20,21)
InChIKeyUWLSPFLHSUDXHP-UHFFFAOYSA-N
XLogP-1.63
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563
(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid
CID 67532102
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
CID 160513351
CID 160513351
(2S)-2-[diphenylphosphoryl(methyl)amino]-3-phenylpropanoic acid
CID 71387585
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid (CID 170271296) is 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid is CN(C(Cc1ccccc1)C(=O)O)C1(O)OC(CO)C(O)C1O.
What is the InChIKey of 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is UWLSPFLHSUDXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7/c1-16(15(22)13(19)12(18)11(8-17)23-15)10(14(20)21)7-9-5-3-2-4-6-9/h2-6,10-13,17-19,22H,7-8H2,1H3,(H,20,21).
What are the key properties of 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid?
2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 327.33 g/mol, XLogP of -1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 170271296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).