(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid

C13H21NO10S — CID 126707972

IUPAC(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid
SMILESCC(=O)OCOC(=O)N[C@@H](CSC(O)OCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C13H21NO10S/c1-7(2)11(18)22-6-24-13(20)25-4-9(10(16)17)14-12(19)23-5-21-8(3)15/h7,9,13,20H,4-6H2,1-3H3,(H,14,19)(H,16,17)/t9-,13?/m0/s1
InChIKeyFQCGBGUYCJXTEA-LLTODGECSA-N
MW383.38 g/mol
LogP-0.13
Rot. Bonds11

About (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid

(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid (PubChem CID 126707972) has the molecular formula C13H21NO10S and a molecular weight of 383.38 g/mol. Its IUPAC name is (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid
PubChem CID126707972
Molecular FormulaC13H21NO10S
Molecular Weight383.38 g/mol
Exact Mass383.09
IUPAC Name(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid
SMILESCC(=O)OCOC(=O)N[C@@H](CSC(O)OCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C13H21NO10S/c1-7(2)11(18)22-6-24-13(20)25-4-9(10(16)17)14-12(19)23-5-21-8(3)15/h7,9,13,20H,4-6H2,1-3H3,(H,14,19)(H,16,17)/t9-,13?/m0/s1
InChIKeyFQCGBGUYCJXTEA-LLTODGECSA-N
XLogP-0.13
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705122
(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 157432691
(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
CID 134483128
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
acetic acid;acetyloxymethyl acetate
CID 175421869
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 107774252
(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140727813
acetyloxymethyl acetate;azane
CID 172795061
(2S)-2-acetamido-3-[(2S)-4-hydroxybutan-2-yl]sulfanylpropanoic acid
CID 40642498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid (CID 126707972) is (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid is CC(=O)OCOC(=O)N[C@@H](CSC(O)OCOC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid?
The InChIKey is FQCGBGUYCJXTEA-LLTODGECSA-N. The full InChI is InChI=1S/C13H21NO10S/c1-7(2)11(18)22-6-24-13(20)25-4-9(10(16)17)14-12(19)23-5-21-8(3)15/h7,9,13,20H,4-6H2,1-3H3,(H,14,19)(H,16,17)/t9-,13?/m0/s1.
What are the key properties of (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid?
(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid has a molecular weight of 383.38 g/mol, XLogP of -0.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 126707972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).