(2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid

C11H18N2O4S — CID 81452476

IUPAC(2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCC1(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CCCS1
InChIInChI=1S/C11H18N2O4S/c1-11(5-2-6-18-11)10(17)13-7(9(15)16)3-4-8(12)14/h7H,2-6H2,1H3,(H2,12,14)(H,13,17)(H,15,16)/t7-,11?/m0/s1
InChIKeyIMJUQYUNDVXNST-RGENBBCFSA-N
MW274.34 g/mol
LogP0.11
Rot. Bonds6

About (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 81452476) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID81452476
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCC1(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CCCS1
InChIInChI=1S/C11H18N2O4S/c1-11(5-2-6-18-11)10(17)13-7(9(15)16)3-4-8(12)14/h7H,2-6H2,1H3,(H2,12,14)(H,13,17)(H,15,16)/t7-,11?/m0/s1
InChIKeyIMJUQYUNDVXNST-RGENBBCFSA-N
XLogP0.11
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid
CID 81455302
(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
CID 81451888
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylthiolane-2-carboxamide
CID 81452680
(2S)-5-amino-2-[(2-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 104596611
5-amino-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62931188
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide
CID 81452948
(2R)-5-amino-2-[(1-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830897
5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
CID 115439361
5-amino-2-[[2-(1-aminocyclohexyl)acetyl]amino]-5-oxopentanoic acid
CID 64679399
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81451719
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
N-(2-amino-1-cyclopropylethyl)-2-methylthiolane-2-carboxamide
CID 81451265

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid (CID 81452476) is (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid is CC1(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CCCS1.
What is the InChIKey of (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is IMJUQYUNDVXNST-RGENBBCFSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(5-2-6-18-11)10(17)13-7(9(15)16)3-4-8(12)14/h7H,2-6H2,1H3,(H2,12,14)(H,13,17)(H,15,16)/t7-,11?/m0/s1.
What are the key properties of (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 81452476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).