2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid

C13H28N6O5S — CID 78164416

IUPAC2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)CN(C)NCC(CC(N)=O)NC(=S)NC(CO)C(=O)O
InChIInChI=1S/C13H28N6O5S/c1-7(21)9(14)5-19(2)16-4-8(3-11(15)22)17-13(25)18-10(6-20)12(23)24/h7-10,16,20-21H,3-6,14H2,1-2H3,(H2,15,22)(H,23,24)(H2,17,18,25)
InChIKeyFYAGJMFDFZVDFG-UHFFFAOYSA-N
MW380.47 g/mol
LogP-3.72
Rot. Bonds12

About 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid

2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid (PubChem CID 78164416) has the molecular formula C13H28N6O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid
PubChem CID78164416
Molecular FormulaC13H28N6O5S
Molecular Weight380.47 g/mol
Exact Mass380.18
IUPAC Name2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)CN(C)NCC(CC(N)=O)NC(=S)NC(CO)C(=O)O
InChIInChI=1S/C13H28N6O5S/c1-7(21)9(14)5-19(2)16-4-8(3-11(15)22)17-13(25)18-10(6-20)12(23)24/h7-10,16,20-21H,3-6,14H2,1-2H3,(H2,15,22)(H,23,24)(H2,17,18,25)
InChIKeyFYAGJMFDFZVDFG-UHFFFAOYSA-N
XLogP-3.72
TPSA186.20 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 5-3.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid
CID 78163982
2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
CID 78164227
2-[[4-amino-1-[2-(2-amino-3-hydroxypropyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid
CID 78164755
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226
(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid
CID 71737453
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18233689
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18751126
(2R)-2-[[(2R)-4-amino-1-[2-[(2R)-2-amino-3-hydroxybutanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
CID 71736998
(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 71735875
(2R)-3-hydroxy-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 80757694
(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 175735307
4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18218507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid (CID 78164416) is 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid is CC(O)C(N)CN(C)NCC(CC(N)=O)NC(=S)NC(CO)C(=O)O.
What is the InChIKey of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?
The InChIKey is FYAGJMFDFZVDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N6O5S/c1-7(21)9(14)5-19(2)16-4-8(3-11(15)22)17-13(25)18-10(6-20)12(23)24/h7-10,16,20-21H,3-6,14H2,1-2H3,(H2,15,22)(H,23,24)(H2,17,18,25).
What are the key properties of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?
2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid has a molecular weight of 380.47 g/mol, XLogP of -3.72, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-4-oxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 78164416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).