(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide

C13H23N3O8S — CID 124918530

IUPAC(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)SN=O
InChIInChI=1S/C13H23N3O8S/c1-5(18)14-10(13(2,3)25-16-23)11(22)15-12-9(21)8(20)7(19)6(4-17)24-12/h6-10,12,17,19-21H,4H2,1-3H3,(H,14,18)(H,15,22)/t6-,7+,8-,9-,10-,12-/m1/s1
InChIKeyQNMMQEFPNFRVFP-BVTIPKRDSA-N
MW381.41 g/mol
LogP-2.40
Rot. Bonds7

About (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide

(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide (PubChem CID 124918530) has the molecular formula C13H23N3O8S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
PubChem CID124918530
Molecular FormulaC13H23N3O8S
Molecular Weight381.41 g/mol
Exact Mass381.12
IUPAC Name(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)SN=O
InChIInChI=1S/C13H23N3O8S/c1-5(18)14-10(13(2,3)25-16-23)11(22)15-12-9(21)8(20)7(19)6(4-17)24-12/h6-10,12,17,19-21H,4H2,1-3H3,(H,14,18)(H,15,22)/t6-,7+,8-,9-,10-,12-/m1/s1
InChIKeyQNMMQEFPNFRVFP-BVTIPKRDSA-N
XLogP-2.40
TPSA177.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide
CID 5211063
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
(2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid
CID 87149966
(2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 156615456
N-methyl-2-(methylamino)-N'-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide
CID 70846186
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
3,5-dihydroxy-3-methyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
CID 67134273
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
[4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate
CID 10240144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
The IUPAC name of (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide (CID 124918530) is (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
The canonical SMILES for (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide is CC(=O)N[C@H](C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)SN=O.
What is the InChIKey of (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
The InChIKey is QNMMQEFPNFRVFP-BVTIPKRDSA-N. The full InChI is InChI=1S/C13H23N3O8S/c1-5(18)14-10(13(2,3)25-16-23)11(22)15-12-9(21)8(20)7(19)6(4-17)24-12/h6-10,12,17,19-21H,4H2,1-3H3,(H,14,18)(H,15,22)/t6-,7+,8-,9-,10-,12-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide has a molecular weight of 381.41 g/mol, XLogP of -2.40, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide is sourced from PubChem (CID 124918530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).