(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid

C9H16N2O4S — CID 107841463

IUPAC(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NC1CCSC1
InChIInChI=1S/C9H16N2O4S/c12-7(8(13)14)1-3-10-9(15)11-6-2-4-16-5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1
InChIKeyPZVJFKZOSBRXAF-MLWJPKLSSA-N
MW248.30 g/mol
LogP-0.37
Rot. Bonds5

About (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid (PubChem CID 107841463) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
PubChem CID107841463
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NC1CCSC1
InChIInChI=1S/C9H16N2O4S/c12-7(8(13)14)1-3-10-9(15)11-6-2-4-16-5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1
InChIKeyPZVJFKZOSBRXAF-MLWJPKLSSA-N
XLogP-0.37
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid
CID 103063977
(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141
(2S)-2-hydroxy-4-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 107838707
2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid
CID 107838097
(2S)-2-hydroxy-4-[(3-methylcyclobutyl)carbamoylamino]butanoic acid
CID 107841041
1-(2-hydroxypropyl)-3-(thiolan-3-yl)urea
CID 117234419
(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid
CID 114101260
2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid
CID 106110602
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840239
2-hydroxy-4-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 114007129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid (CID 107841463) is (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid is O=C(NCC[C@H](O)C(=O)O)NC1CCSC1.
What is the InChIKey of (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is PZVJFKZOSBRXAF-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H16N2O4S/c12-7(8(13)14)1-3-10-9(15)11-6-2-4-16-5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107841463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).