(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane

C7H17NO5S — CID 161287453

IUPAC(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane
SMILESC.COC(=O)N[C@H](C(=O)O)[C@@H](C)O.S
InChIInChI=1S/C6H11NO5.CH4.H2S/c1-3(8)4(5(9)10)7-6(11)12-2;;/h3-4,8H,1-2H3,(H,7,11)(H,9,10);1H4;1H2/t3-,4+;;/m1../s1
InChIKeyVFXGEEWCGYKWJP-KTMCEXHZSA-N
MW227.28 g/mol
LogP-0.07
Rot. Bonds3

About (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane

(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane (PubChem CID 161287453) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane
PubChem CID161287453
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane
SMILESC.COC(=O)N[C@H](C(=O)O)[C@@H](C)O.S
InChIInChI=1S/C6H11NO5.CH4.H2S/c1-3(8)4(5(9)10)7-6(11)12-2;;/h3-4,8H,1-2H3,(H,7,11)(H,9,10);1H4;1H2/t3-,4+;;/m1../s1
InChIKeyVFXGEEWCGYKWJP-KTMCEXHZSA-N
XLogP-0.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid
CID 123609347
methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59450089
methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate
CID 153093857
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2S)-2-(methoxycarbonylamino)propanoic acid;sulfane
CID 159664208
methyl N-(3-hydroxybutan-2-yl)carbamate
CID 20667189
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2S,3R)-3-hydroxy-2-[[(2S)-2-(hydroxyamino)propanoyl]amino]butanoic acid
CID 175946093
2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61418747
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane?
The IUPAC name of (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane (CID 161287453) is (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane is C.COC(=O)N[C@H](C(=O)O)[C@@H](C)O.S.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane?
The InChIKey is VFXGEEWCGYKWJP-KTMCEXHZSA-N. The full InChI is InChI=1S/C6H11NO5.CH4.H2S/c1-3(8)4(5(9)10)7-6(11)12-2;;/h3-4,8H,1-2H3,(H,7,11)(H,9,10);1H4;1H2/t3-,4+;;/m1../s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane?
(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane has a molecular weight of 227.28 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane is sourced from PubChem (CID 161287453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).