2-(thian-4-ylmethylcarbamoylamino)butanedioic acid

C11H18N2O5S — CID 113488100

IUPAC2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)NCC1CCSCC1)C(=O)O
InChIInChI=1S/C11H18N2O5S/c14-9(15)5-8(10(16)17)13-11(18)12-6-7-1-3-19-4-2-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyCUWVGXBRDAPWOI-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.36
Rot. Bonds6

About 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid

2-(thian-4-ylmethylcarbamoylamino)butanedioic acid (PubChem CID 113488100) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
PubChem CID113488100
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)NCC1CCSCC1)C(=O)O
InChIInChI=1S/C11H18N2O5S/c14-9(15)5-8(10(16)17)13-11(18)12-6-7-1-3-19-4-2-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyCUWVGXBRDAPWOI-UHFFFAOYSA-N
XLogP0.36
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267
2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
CID 107297330
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid
CID 104865053
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid?
The IUPAC name of 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid (CID 113488100) is 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid.
What is the SMILES notation for 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid?
The canonical SMILES for 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid is O=C(O)CC(NC(=O)NCC1CCSCC1)C(=O)O.
What is the InChIKey of 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid?
The InChIKey is CUWVGXBRDAPWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c14-9(15)5-8(10(16)17)13-11(18)12-6-7-1-3-19-4-2-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid?
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid has a molecular weight of 290.34 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethylcarbamoylamino)butanedioic acid is sourced from PubChem (CID 113488100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).