(2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid

C5H11NO4S — CID 172552891

IUPAC(2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CC[C@H](NO)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(10)3-2-4(6-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8)/t4-,11?/m0/s1
InChIKeyCVRCOCOPWJZBLX-DPVSGNNYSA-N
MW181.21 g/mol
LogP-0.81
Rot. Bonds5

About (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid

(2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid (PubChem CID 172552891) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid
PubChem CID172552891
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name(2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CC[C@H](NO)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(10)3-2-4(6-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8)/t4-,11?/m0/s1
InChIKeyCVRCOCOPWJZBLX-DPVSGNNYSA-N
XLogP-0.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane;2-(hydroxyamino)pentanoic acid
CID 90041467
(2S)-2-(hydroxyamino)-4-methylselanylbutanoic acid
CID 87429227
2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 91746292
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175845380
4-methylsulfinyl-2-nitrobutanoic acid
CID 175248806
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(S)-methylsulfinyl]butanoic acid
CID 11902909
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfinylbutanoic acid
CID 7408215
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370
N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide
CID 107035623
(2S)-2-aminohexanoic acid;(2S)-2-amino-4-methylsulfinylbutanoic acid
CID 90017502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid?
The IUPAC name of (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid (CID 172552891) is (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid is CS(=O)CC[C@H](NO)C(=O)O.
What is the InChIKey of (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid?
The InChIKey is CVRCOCOPWJZBLX-DPVSGNNYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-11(10)3-2-4(6-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8)/t4-,11?/m0/s1.
What are the key properties of (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid?
(2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid has a molecular weight of 181.21 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 172552891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).