2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid

C12H21N3O5S — CID 106326231

IUPAC2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C12H21N3O5S/c16-10(17)2-1-9(11(18)19)14-12(20)13-3-4-15-5-7-21-8-6-15/h9H,1-8H2,(H,16,17)(H,18,19)(H2,13,14,20)
InChIKeyDLTGZRGJOWTWEL-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.35
Rot. Bonds8

About 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid

2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid (PubChem CID 106326231) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
PubChem CID106326231
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C12H21N3O5S/c16-10(17)2-1-9(11(18)19)14-12(20)13-3-4-15-5-7-21-8-6-15/h9H,1-8H2,(H,16,17)(H,18,19)(H2,13,14,20)
InChIKeyDLTGZRGJOWTWEL-UHFFFAOYSA-N
XLogP-0.35
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid
CID 104865051
3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 61408498
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 106326379
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 2017769
(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
CID 114005613

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid (CID 106326231) is 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid is O=C(O)CCC(NC(=O)NCCN1CCSCC1)C(=O)O.
What is the InChIKey of 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid?
The InChIKey is DLTGZRGJOWTWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c16-10(17)2-1-9(11(18)19)14-12(20)13-3-4-15-5-7-21-8-6-15/h9H,1-8H2,(H,16,17)(H,18,19)(H2,13,14,20).
What are the key properties of 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid?
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid has a molecular weight of 319.38 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 106326231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).