2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol

C12H22N2O6S — CID 160669946

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
SMILESCc1ncsc1CCO.O=C(O)CNC(CO)(CO)CO
InChIInChI=1S/C6H13NO5.C6H9NOS/c8-2-6(3-9,4-10)7-1-5(11)12;1-5-6(2-3-8)9-4-7-5/h7-10H,1-4H2,(H,11,12);4,8H,2-3H2,1H3
InChIKeyRMUIWTRGFSYBSV-UHFFFAOYSA-N
MW322.38 g/mol
LogP-1.64
Rot. Bonds8

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol (PubChem CID 160669946) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
PubChem CID160669946
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
SMILESCc1ncsc1CCO.O=C(O)CNC(CO)(CO)CO
InChIInChI=1S/C6H13NO5.C6H9NOS/c8-2-6(3-9,4-10)7-1-5(11)12;1-5-6(2-3-8)9-4-7-5/h7-10H,1-4H2,(H,11,12);4,8H,2-3H2,1H3
InChIKeyRMUIWTRGFSYBSV-UHFFFAOYSA-N
XLogP-1.64
TPSA143.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol with MolForge

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Related Compounds

4-methylbenzoic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 175030808
2-[[2-(4-methyl-1,3-thiazol-5-yl)acetyl]amino]acetic acid
CID 12933946
2-carbamoyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 114899727
1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]ethanone;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 161084330
3-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butan-1-ol
CID 115655890
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;λ2-stannane
CID 173200141
2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl-propan-2-ylamino]acetic acid
CID 62071366
2-(4-methyl-1,3-thiazol-5-yl)ethanethiol
CID 18690003
2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one
CID 79428990
2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-2-amine
CID 65015632
2,3-dimethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]butan-2-ol
CID 103993489
2-cyclopropyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-1-ol
CID 83149735

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol (CID 160669946) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol is Cc1ncsc1CCO.O=C(O)CNC(CO)(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol?
The InChIKey is RMUIWTRGFSYBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5.C6H9NOS/c8-2-6(3-9,4-10)7-1-5(11)12;1-5-6(2-3-8)9-4-7-5/h7-10H,1-4H2,(H,11,12);4,8H,2-3H2,1H3.
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol has a molecular weight of 322.38 g/mol, XLogP of -1.64, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol is sourced from PubChem (CID 160669946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).