(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid

C10H18N2O4S — CID 80744506

IUPAC(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
SMILESCC1(CNC(=O)N[C@@H](CO)C(=O)O)CCCS1
InChIInChI=1S/C10H18N2O4S/c1-10(3-2-4-17-10)6-11-9(16)12-7(5-13)8(14)15/h7,13H,2-6H2,1H3,(H,14,15)(H2,11,12,16)/t7-,10?/m0/s1
InChIKeyZUPRCVHDBXZRSK-BYDSUWOYSA-N
MW262.33 g/mol
LogP0.02
Rot. Bonds5

About (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid (PubChem CID 80744506) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
PubChem CID80744506
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
SMILESCC1(CNC(=O)N[C@@H](CO)C(=O)O)CCCS1
InChIInChI=1S/C10H18N2O4S/c1-10(3-2-4-17-10)6-11-9(16)12-7(5-13)8(14)15/h7,13H,2-6H2,1H3,(H,14,15)(H2,11,12,16)/t7-,10?/m0/s1
InChIKeyZUPRCVHDBXZRSK-BYDSUWOYSA-N
XLogP0.02
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
CID 82849016
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 80737142
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 107164775
3-methoxy-2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 103259883
2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid
CID 103259903
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid (CID 80744506) is (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid is CC1(CNC(=O)N[C@@H](CO)C(=O)O)CCCS1.
What is the InChIKey of (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is ZUPRCVHDBXZRSK-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-10(3-2-4-17-10)6-11-9(16)12-7(5-13)8(14)15/h7,13H,2-6H2,1H3,(H,14,15)(H2,11,12,16)/t7-,10?/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 80744506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).