(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C13H22N6O6S — CID 122541644

IUPAC(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](N)CO)no1)C(=O)O
InChIInChI=1S/C13H22N6O6S/c1-26-3-2-7(12(22)23)16-13(24)17-8(4-9(15)21)11-18-10(19-25-11)6(14)5-20/h6-8,20H,2-5,14H2,1H3,(H2,15,21)(H,22,23)(H2,16,17,24)/t6-,7+,8+/m1/s1
InChIKeyGBXLHGHHTNFIQL-CSMHCCOUSA-N
MW390.42 g/mol
LogP-1.52
Rot. Bonds11

About (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 122541644) has the molecular formula C13H22N6O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID122541644
Molecular FormulaC13H22N6O6S
Molecular Weight390.42 g/mol
Exact Mass390.13
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](N)CO)no1)C(=O)O
InChIInChI=1S/C13H22N6O6S/c1-26-3-2-7(12(22)23)16-13(24)17-8(4-9(15)21)11-18-10(19-25-11)6(14)5-20/h6-8,20H,2-5,14H2,1H3,(H2,15,21)(H,22,23)(H2,16,17,24)/t6-,7+,8+/m1/s1
InChIKeyGBXLHGHHTNFIQL-CSMHCCOUSA-N
XLogP-1.52
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 167150123
(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
CID 166862589
(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 146393861
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258067
(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid
CID 166862737
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide
CID 122541647
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide
CID 134260292
3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-(butylsulfonylamino)propanamide
CID 166862727
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 122541644) is (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](N)CO)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GBXLHGHHTNFIQL-CSMHCCOUSA-N. The full InChI is InChI=1S/C13H22N6O6S/c1-26-3-2-7(12(22)23)16-13(24)17-8(4-9(15)21)11-18-10(19-25-11)6(14)5-20/h6-8,20H,2-5,14H2,1H3,(H2,15,21)(H,22,23)(H2,16,17,24)/t6-,7+,8+/m1/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 390.42 g/mol, XLogP of -1.52, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 122541644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).