2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid

C15H18N2O5 — CID 54640164

IUPAC2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13+/m0/s1
InChIKeyIZNXMLLZVKASMZ-RWMBFGLXSA-N
MW306.32 g/mol
LogP0.97
Rot. Bonds5

About 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid

2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid (PubChem CID 54640164) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
PubChem CID54640164
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13+/m0/s1
InChIKeyIZNXMLLZVKASMZ-RWMBFGLXSA-N
XLogP0.97
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
CID 54644957
2-[(2R,3R,6S)-3-[(2-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54638737
methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 54638773
2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644550
2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644547
2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54644539
N-(cyclopropylmethyl)-2-[(2R,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645000
N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645205
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54639976
2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54638959

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid (CID 54640164) is 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid is O=C(O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The InChIKey is IZNXMLLZVKASMZ-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13+/m0/s1.
What are the key properties of 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid?
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid has a molecular weight of 306.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid is sourced from PubChem (CID 54640164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).