methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate

C8H15NO4S — CID 153093857

IUPACmethyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)[C@H](C)S)[C@H](C)O
InChIInChI=1S/C8H15NO4S/c1-4(10)6(7(11)5(2)14)9-8(12)13-3/h4-6,10,14H,1-3H3,(H,9,12)/t4-,5-,6-/m0/s1
InChIKeyVPSCQQJDJCJFOD-ZLUOBGJFSA-N
MW221.28 g/mol
LogP-0.02
Rot. Bonds4

About methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate

methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate (PubChem CID 153093857) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate
PubChem CID153093857
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)[C@H](C)S)[C@H](C)O
InChIInChI=1S/C8H15NO4S/c1-4(10)6(7(11)5(2)14)9-8(12)13-3/h4-6,10,14H,1-3H3,(H,9,12)/t4-,5-,6-/m0/s1
InChIKeyVPSCQQJDJCJFOD-ZLUOBGJFSA-N
XLogP-0.02
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate with MolForge

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Related Compounds

3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid
CID 123609347
(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)-4-methyl-3-oxopentan-2-yl]carbamate
CID 59264493
methyl N-(4-methyl-3-oxopentan-2-yl)carbamate
CID 59372534
methyl N-[(2R,3R)-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 123686900
methyl N-[(2S,3S)-2-methoxy-4-oxopentan-3-yl]carbamate
CID 87502135
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
methyl N-[(1R)-1-phosphanylethyl]carbamate
CID 122592062
methyl N-(1-fluoroethyl)carbamate
CID 166647333
methyl N-(3-methylbutan-2-yl)carbamate
CID 3614647

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate?
The IUPAC name of methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate (CID 153093857) is methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate is COC(=O)N[C@H](C(=O)[C@H](C)S)[C@H](C)O.
What is the InChIKey of methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate?
The InChIKey is VPSCQQJDJCJFOD-ZLUOBGJFSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-4(10)6(7(11)5(2)14)9-8(12)13-3/h4-6,10,14H,1-3H3,(H,9,12)/t4-,5-,6-/m0/s1.
What are the key properties of methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate?
methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate has a molecular weight of 221.28 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate is sourced from PubChem (CID 153093857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).