(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid

C11H20N2O4S — CID 107841141

IUPAC(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCC1CCSCC1
InChIInChI=1S/C11H20N2O4S/c14-9(10(15)16)1-4-12-11(17)13-7-8-2-5-18-6-3-8/h8-9,14H,1-7H2,(H,15,16)(H2,12,13,17)/t9-/m0/s1
InChIKeyLOAPTWZTDUERBC-VIFPVBQESA-N
MW276.36 g/mol
LogP0.26
Rot. Bonds6

About (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 107841141) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID107841141
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCC1CCSCC1
InChIInChI=1S/C11H20N2O4S/c14-9(10(15)16)1-4-12-11(17)13-7-8-2-5-18-6-3-8/h8-9,14H,1-7H2,(H,15,16)(H2,12,13,17)/t9-/m0/s1
InChIKeyLOAPTWZTDUERBC-VIFPVBQESA-N
XLogP0.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 114007496
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841463
(2S)-4-(2-cyclopropylpropylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841065
4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007519
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
CID 113488100
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid (CID 107841141) is (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid is O=C(NCC[C@H](O)C(=O)O)NCC1CCSCC1.
What is the InChIKey of (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is LOAPTWZTDUERBC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O4S/c14-9(10(15)16)1-4-12-11(17)13-7-8-2-5-18-6-3-8/h8-9,14H,1-7H2,(H,15,16)(H2,12,13,17)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107841141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).