(2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid

C9H14N2O5S — CID 54298530

IUPAC(2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N(C(C)=O)[C@H](C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C9H14N2O5S/c1-5(12)11(6(2)13)7(8(14)15)9(3,4)17-10-16/h7H,1-4H3,(H,14,15)/t7-/m1/s1
InChIKeySCMQZOGQUPSOIV-SSDOTTSWSA-N
MW262.29 g/mol
LogP1.03
Rot. Bonds5

About (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid

(2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid (PubChem CID 54298530) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid
PubChem CID54298530
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name(2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N(C(C)=O)[C@H](C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C9H14N2O5S/c1-5(12)11(6(2)13)7(8(14)15)9(3,4)17-10-16/h7H,1-4H3,(H,14,15)/t7-/m1/s1
InChIKeySCMQZOGQUPSOIV-SSDOTTSWSA-N
XLogP1.03
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-Nitroso-N-Acetylpenicillamine
CID 6603945
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 157991
S-Nitroso-N-acetylpenicillamine, (+-)
CID 5231
S-Nitroso-N-propionyl-D,L-penicillamine
CID 5057842
(2R)-3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid
CID 6918659
s-Nitroso-n-acetyl-d-penicillamine
CID 21051610
Nitroso-n-acetyl-penicillamine
CID 87309284
nitroso-N-acetyl-dl-penicillamine
CID 87393524
(S)-Nitroso-N-acetylpenicillamine
CID 88922468
S-nitroso-N-acetyl-amino-penicillamine
CID 129730459
(1-Acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium
CID 129009892
CID 10013767
CID 10013767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
The IUPAC name of (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid (CID 54298530) is (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid is CC(=O)N(C(C)=O)[C@H](C(=O)O)C(C)(C)SN=O.
What is the InChIKey of (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
The InChIKey is SCMQZOGQUPSOIV-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-5(12)11(6(2)13)7(8(14)15)9(3,4)17-10-16/h7H,1-4H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
(2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid has a molecular weight of 262.29 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diacetylamino)-3-methyl-3-nitrososulfanylbutanoic acid is sourced from PubChem (CID 54298530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).