4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C10H18N4O5S — CID 43171450

IUPAC4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C10H18N4O5S/c1-20-3-2-5(14-10(12)19)8(16)13-6(9(17)18)4-7(11)15/h5-6H,2-4H2,1H3,(H2,11,15)(H,13,16)(H,17,18)(H3,12,14,19)
InChIKeyQBLHTGRSHQEYRW-UHFFFAOYSA-N
MW306.34 g/mol
LogP-1.78
Rot. Bonds9

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

4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 43171450) has the molecular formula C10H18N4O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID43171450
Molecular FormulaC10H18N4O5S
Molecular Weight306.34 g/mol
Exact Mass306.10
IUPAC Name4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C10H18N4O5S/c1-20-3-2-5(14-10(12)19)8(16)13-6(9(17)18)4-7(11)15/h5-6H,2-4H2,1H3,(H2,11,15)(H,13,16)(H,17,18)(H3,12,14,19)
InChIKeyQBLHTGRSHQEYRW-UHFFFAOYSA-N
XLogP-1.78
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 107829909
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 61151608
3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247545
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107822215
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247944
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22656909
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 145455150
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18312081
4-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18255525
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 19998401
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18741964

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 43171450) is 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCCC(NC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is QBLHTGRSHQEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O5S/c1-20-3-2-5(14-10(12)19)8(16)13-6(9(17)18)4-7(11)15/h5-6H,2-4H2,1H3,(H2,11,15)(H,13,16)(H,17,18)(H3,12,14,19).
What are the key properties of 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 306.34 g/mol, XLogP of -1.78, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43171450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).