(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid

C11H19N3O4S — CID 113364258

IUPAC(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NC1CCCSC1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c12-9(15)4-3-8(10(16)17)14-11(18)13-7-2-1-5-19-6-7/h7-8H,1-6H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyRGSIIAOPROSQRI-MQWKRIRWSA-N
MW289.36 g/mol
LogP-0.10
Rot. Bonds6

About (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid

(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid (PubChem CID 113364258) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid
PubChem CID113364258
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NC1CCCSC1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c12-9(15)4-3-8(10(16)17)14-11(18)13-7-2-1-5-19-6-7/h7-8H,1-6H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyRGSIIAOPROSQRI-MQWKRIRWSA-N
XLogP-0.10
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-amino-2-(cyclooctylcarbamoylamino)-5-oxopentanoic acid
CID 107830466
2-(thian-3-ylcarbamoylamino)hexanoic acid
CID 113364262
5-amino-2-[(3-methylcyclohexyl)carbamoylamino]-5-oxopentanoic acid
CID 61199710
5-amino-2-[(3-ethylcyclohexyl)carbamoylamino]-5-oxopentanoic acid
CID 64743920
5-amino-2-[(2-aminocyclohexyl)carbamoylamino]-5-oxopentanoic acid
CID 61408424
(2S)-5-amino-2-[(3-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 104937664
4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 113364149
(2R)-5-amino-2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-oxopentanoic acid
CID 107830518
(2R)-5-amino-2-[(2-methyloxolan-3-yl)carbamoylamino]-5-oxopentanoic acid
CID 114006113
(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid
CID 104870671
(2S)-5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-5-oxopentanoic acid
CID 61201562
(2S)-5-amino-2-(1-cyclohexylethylcarbamoylamino)-5-oxopentanoic acid
CID 62406706

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid (CID 113364258) is (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid is NC(=O)CC[C@H](NC(=O)NC1CCCSC1)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is RGSIIAOPROSQRI-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19N3O4S/c12-9(15)4-3-8(10(16)17)14-11(18)13-7-2-1-5-19-6-7/h7-8H,1-6H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid?
(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 289.36 g/mol, XLogP of -0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 113364258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).