acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate

C20H26N2O7S — CID 162847472

IUPACacetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate
SMILESCC(=O)OC(=O)CCC[C@@H](NO)[C@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C20H26N2O7S/c1-12(23)28-17(25)10-6-9-15(22-27)19-18(29-13(2)24)16(11-30-19)21-20(26)14-7-4-3-5-8-14/h3-5,7-8,15-16,18-19,22,27H,6,9-11H2,1-2H3,(H,21,26)/t15-,16-,18-,19-/m1/s1
InChIKeyDARYWTWIBAYGJK-PSBWJHGTSA-N
MW438.50 g/mol
LogP1.44
Rot. Bonds9

About acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate

acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate (PubChem CID 162847472) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate.

Molecular Properties

Compound Nameacetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate
PubChem CID162847472
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Nameacetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate
SMILESCC(=O)OC(=O)CCC[C@@H](NO)[C@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C20H26N2O7S/c1-12(23)28-17(25)10-6-9-15(22-27)19-18(29-13(2)24)16(11-30-19)21-20(26)14-7-4-3-5-8-14/h3-5,7-8,15-16,18-19,22,27H,6,9-11H2,1-2H3,(H,21,26)/t15-,16-,18-,19-/m1/s1
InChIKeyDARYWTWIBAYGJK-PSBWJHGTSA-N
XLogP1.44
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
CID 7452598
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
CID 124766687
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 51424328
[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
CID 26434661
methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate
CID 7432080
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
acetyl 5-phenylpentanoate
CID 173141097
N-(2,4-dihydroxythiolan-3-yl)benzamide
CID 68577502
N-(2-hydroxycyclopropyl)benzamide
CID 175468011

Frequently Asked Questions

What is the IUPAC name of acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate?
The IUPAC name of acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate (CID 162847472) is acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate.
What is the SMILES notation for acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate?
The canonical SMILES for acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate is CC(=O)OC(=O)CCC[C@@H](NO)[C@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate?
The InChIKey is DARYWTWIBAYGJK-PSBWJHGTSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-12(23)28-17(25)10-6-9-15(22-27)19-18(29-13(2)24)16(11-30-19)21-20(26)14-7-4-3-5-8-14/h3-5,7-8,15-16,18-19,22,27H,6,9-11H2,1-2H3,(H,21,26)/t15-,16-,18-,19-/m1/s1.
What are the key properties of acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate?
acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate has a molecular weight of 438.50 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate is sourced from PubChem (CID 162847472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).