2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

C11H21N3O4S — CID 61479056

IUPAC2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCNC(=O)C(C)NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-4-12-9(15)7(2)13-11(18)14-8(10(16)17)5-6-19-3/h7-8H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H2,13,14,18)
InChIKeyPKWAPRSMXKJFSA-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.02
Rot. Bonds8

About 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61479056) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61479056
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCNC(=O)C(C)NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-4-12-9(15)7(2)13-11(18)14-8(10(16)17)5-6-19-3/h7-8H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H2,13,14,18)
InChIKeyPKWAPRSMXKJFSA-UHFFFAOYSA-N
XLogP0.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
CID 61479018
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107567519
(2R)-4-hydroxy-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107826833
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61479056) is 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is CCNC(=O)C(C)NC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PKWAPRSMXKJFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-4-12-9(15)7(2)13-11(18)14-8(10(16)17)5-6-19-3/h7-8H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61479056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).