3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid

C6H11NO4S — CID 123609347

IUPAC3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid
SMILESCOC(=O)NC(C(=O)S)C(C)O
InChIInChI=1S/C6H11NO4S/c1-3(8)4(5(9)12)7-6(10)11-2/h3-4,8H,1-2H3,(H,7,10)(H,9,12)
InChIKeyQJBCCBJDFSRRAQ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.45
Rot. Bonds3

About 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid

3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid (PubChem CID 123609347) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid.

Molecular Properties

Compound Name3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid
PubChem CID123609347
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid
SMILESCOC(=O)NC(C(=O)S)C(C)O
InChIInChI=1S/C6H11NO4S/c1-3(8)4(5(9)12)7-6(10)11-2/h3-4,8H,1-2H3,(H,7,10)(H,9,12)
InChIKeyQJBCCBJDFSRRAQ-UHFFFAOYSA-N
XLogP-0.45
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate
CID 153093857
(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane
CID 161287453
methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59450089
methyl N-(3-hydroxybutan-2-yl)carbamate
CID 20667189
methyl N-[(2S,3S)-2-methoxy-4-oxopentan-3-yl]carbamate
CID 87502135
methyl N-[(2S)-4-methyl-3-oxopentan-2-yl]carbamate
CID 59264493
methyl N-(4-methyl-3-oxopentan-2-yl)carbamate
CID 59372534
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
methyl N-[(2R,3R)-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 123686900
methyl N-(1-fluoroethyl)carbamate
CID 166647333
methyl N-[(1R)-1-phosphanylethyl]carbamate
CID 122592062
methyl N-(3-methylbutan-2-yl)carbamate
CID 3614647

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid?
The IUPAC name of 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid (CID 123609347) is 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid.
What is the SMILES notation for 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid?
The canonical SMILES for 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid is COC(=O)NC(C(=O)S)C(C)O.
What is the InChIKey of 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid?
The InChIKey is QJBCCBJDFSRRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3(8)4(5(9)12)7-6(10)11-2/h3-4,8H,1-2H3,(H,7,10)(H,9,12).
What are the key properties of 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid?
3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid has a molecular weight of 193.22 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid is sourced from PubChem (CID 123609347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).