(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid

C12H22N2O3S — CID 107567647

IUPAC(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)NCC1CCSCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-2-3-10(11(15)16)14-12(17)13-8-9-4-6-18-7-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyLJWDICORCWJJTI-JTQLQIEISA-N
MW274.39 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid

(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 107567647) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
PubChem CID107567647
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)NCC1CCSCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-2-3-10(11(15)16)14-12(17)13-8-9-4-6-18-7-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyLJWDICORCWJJTI-JTQLQIEISA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567009
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
CID 113488100
4-hydroxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244717
2-[(2-methylcyclopropyl)methylcarbamoylamino]pentanoic acid
CID 103995941
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
2-(thian-4-ylmethylamino)hexanoic acid
CID 103264318
4-methoxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244716
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid (CID 107567647) is (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid is CCC[C@H](NC(=O)NCC1CCSCC1)C(=O)O.
What is the InChIKey of (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is LJWDICORCWJJTI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-2-3-10(11(15)16)14-12(17)13-8-9-4-6-18-7-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid?
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107567647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).