(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C16H24N2O8 — CID 135385558

IUPAC(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](NC(=O)C2CCC2)C=C(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C16H24N2O8/c1-7(20)17-12-9(18-15(23)8-3-2-4-8)5-11(16(24)25)26-14(12)13(22)10(21)6-19/h5,8-10,12-14,19,21-22H,2-4,6H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t9-,10?,12+,13?,14+/m0/s1
InChIKeyXYMVIRKOUXQVSW-UFWIVVTHSA-N
MW372.37 g/mol
LogP-2.14
Rot. Bonds7

About (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 135385558) has the molecular formula C16H24N2O8 and a molecular weight of 372.37 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID135385558
Molecular FormulaC16H24N2O8
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](NC(=O)C2CCC2)C=C(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C16H24N2O8/c1-7(20)17-12-9(18-15(23)8-3-2-4-8)5-11(16(24)25)26-14(12)13(22)10(21)6-19/h5,8-10,12-14,19,21-22H,2-4,6H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t9-,10?,12+,13?,14+/m0/s1
InChIKeyXYMVIRKOUXQVSW-UFWIVVTHSA-N
XLogP-2.14
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10292454
(2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 66574218
(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
(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10159764
(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-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70692414
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
(2R,3R,4S)-3-acetamido-4-[[N'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamimidoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 166676879
(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-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 135385558) is (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@@H]1[C@@H](NC(=O)C2CCC2)C=C(C(=O)O)O[C@H]1C(O)C(O)CO.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is XYMVIRKOUXQVSW-UFWIVVTHSA-N. The full InChI is InChI=1S/C16H24N2O8/c1-7(20)17-12-9(18-15(23)8-3-2-4-8)5-11(16(24)25)26-14(12)13(22)10(21)6-19/h5,8-10,12-14,19,21-22H,2-4,6H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t9-,10?,12+,13?,14+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 372.37 g/mol, XLogP of -2.14, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 135385558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).