(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid

C12H22N2O5S — CID 107829145

IUPAC(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
SMILESCCSCC(C)NC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-4-20-7-8(2)13-12(18)14-9(11(16)17)5-6-10(15)19-3/h8-9H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t8?,9-/m1/s1
InChIKeyAXUHGPGYXNFKMT-YGPZHTELSA-N
MW306.38 g/mol
LogP0.83
Rot. Bonds9

About (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid

(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 107829145) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID107829145
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
SMILESCCSCC(C)NC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-4-20-7-8(2)13-12(18)14-9(11(16)17)5-6-10(15)19-3/h8-9H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t8?,9-/m1/s1
InChIKeyAXUHGPGYXNFKMT-YGPZHTELSA-N
XLogP0.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828696
(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107827918
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005417
(2R)-5-amino-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107831147
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
(2R)-5-methoxy-2-(2-methoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114005908
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861
1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
CID 115661079
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113499263

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid (CID 107829145) is (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid is CCSCC(C)NC(=O)N[C@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is AXUHGPGYXNFKMT-YGPZHTELSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-4-20-7-8(2)13-12(18)14-9(11(16)17)5-6-10(15)19-3/h8-9H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107829145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).