2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid

C11H21N3O4S — CID 114173920

IUPAC2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCCN1CCSCC1
InChIInChI=1S/C11H21N3O4S/c15-9(10(16)17)1-2-12-11(18)13-3-4-14-5-7-19-8-6-14/h9,15H,1-8H2,(H,16,17)(H2,12,13,18)
InChIKeySLMQDPKXHRABTP-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.83
Rot. Bonds7

About 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid

2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid (PubChem CID 114173920) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
PubChem CID114173920
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCCN1CCSCC1
InChIInChI=1S/C11H21N3O4S/c15-9(10(16)17)1-2-12-11(18)13-3-4-14-5-7-19-8-6-14/h9,15H,1-8H2,(H,16,17)(H2,12,13,18)
InChIKeySLMQDPKXHRABTP-UHFFFAOYSA-N
XLogP-0.83
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
CID 67154377
2-hydroxy-3-thiomorpholin-4-ylpropanoic acid
CID 130593607
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 106326379
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224
(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid
CID 107840944
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)pentanamide
CID 106325399
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813710

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid (CID 114173920) is 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid is O=C(NCCC(O)C(=O)O)NCCN1CCSCC1.
What is the InChIKey of 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
The InChIKey is SLMQDPKXHRABTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c15-9(10(16)17)1-2-12-11(18)13-3-4-14-5-7-19-8-6-14/h9,15H,1-8H2,(H,16,17)(H2,12,13,18).
What are the key properties of 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid has a molecular weight of 291.37 g/mol, XLogP of -0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114173920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).