(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H21NO7 — CID 142059287

IUPAC(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC/C=C\[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C14H21NO7/c1-3-4-8-5-10(14(20)21)22-13(11(8)15-7(2)17)12(19)9(18)6-16/h3-5,8-9,11-13,16,18-19H,6H2,1-2H3,(H,15,17)(H,20,21)/b4-3-/t8-,9+,11+,12+,13+/m0/s1
InChIKeyKQNGKONWNONEQO-OHTOOTMMSA-N
MW315.32 g/mol
LogP-1.24
Rot. Bonds6

About (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 142059287) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID142059287
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC/C=C\[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C14H21NO7/c1-3-4-8-5-10(14(20)21)22-13(11(8)15-7(2)17)12(19)9(18)6-16/h3-5,8-9,11-13,16,18-19H,6H2,1-2H3,(H,15,17)(H,20,21)/b4-3-/t8-,9+,11+,12+,13+/m0/s1
InChIKeyKQNGKONWNONEQO-OHTOOTMMSA-N
XLogP-1.24
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24828476
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275965
(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10292454
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
(2R,3R,4R)-3-acetamido-4-(azidomethyl)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 58633215
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 135385558
(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6481551

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 142059287) is (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is C/C=C\[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is KQNGKONWNONEQO-OHTOOTMMSA-N. The full InChI is InChI=1S/C14H21NO7/c1-3-4-8-5-10(14(20)21)22-13(11(8)15-7(2)17)12(19)9(18)6-16/h3-5,8-9,11-13,16,18-19H,6H2,1-2H3,(H,15,17)(H,20,21)/b4-3-/t8-,9+,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of -1.24, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 142059287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).