5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C12H23N3O4S — CID 82683429

IUPAC5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(N)=O)C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C12H23N3O4S/c1-8(3-4-10(16)17)7-14-11(18)9(5-6-20-2)15-12(13)19/h8-9H,3-7H2,1-2H3,(H,14,18)(H,16,17)(H3,13,15,19)
InChIKeyLSFKWRAKPPSASB-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.39
Rot. Bonds10

About 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 82683429) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID82683429
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(N)=O)C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C12H23N3O4S/c1-8(3-4-10(16)17)7-14-11(18)9(5-6-20-2)15-12(13)19/h8-9H,3-7H2,1-2H3,(H,14,18)(H,16,17)(H3,13,15,19)
InChIKeyLSFKWRAKPPSASB-UHFFFAOYSA-N
XLogP0.39
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
CID 104682784
[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 141092424
2-(carbamoylamino)-N-[(2R)-1-hydroxypropan-2-yl]-4-methylsulfanylbutanamide
CID 79027563
2-(carbamoylamino)-N-(3-hydroxypentyl)-4-methylsulfanylbutanamide
CID 115703675
(2R)-5-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 107829909
2-(carbamoylamino)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
CID 55349526
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 61151608
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107822215
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 43171450
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18747604
5-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479009

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 82683429) is 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(N)=O)C(=O)NCC(C)CCC(=O)O.
What is the InChIKey of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is LSFKWRAKPPSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-8(3-4-10(16)17)7-14-11(18)9(5-6-20-2)15-12(13)19/h8-9H,3-7H2,1-2H3,(H,14,18)(H,16,17)(H3,13,15,19).
What are the key properties of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.39, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82683429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).