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

C13H24N6O6S — CID 167150123

IUPAC(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]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/C13H24N6O6S/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/h6-9,20-21H,2-5,14-15H2,1H3,(H,22,23)(H2,16,17,24)/t6-,7+,8+,9?/m1/s1
InChIKeyPPWUOJADICMXOK-ROVKLQMOSA-N
MW392.44 g/mol
LogP-1.72
Rot. Bonds11

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

(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 167150123) has the molecular formula C13H24N6O6S and a molecular weight of 392.44 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-hydroxypropyl]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-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID167150123
Molecular FormulaC13H24N6O6S
Molecular Weight392.44 g/mol
Exact Mass392.15
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]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/C13H24N6O6S/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/h6-9,20-21H,2-5,14-15H2,1H3,(H,22,23)(H2,16,17,24)/t6-,7+,8+,9?/m1/s1
InChIKeyPPWUOJADICMXOK-ROVKLQMOSA-N
XLogP-1.72
TPSA209.85 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 5-1.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]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-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 122541644
(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
(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid
CID 166862737
(2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid
CID 171345121
4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
CID 108813989
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106420767
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767

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-hydroxypropyl]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-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 167150123) is (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]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-hydroxypropyl]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-hydroxypropyl]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-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PPWUOJADICMXOK-ROVKLQMOSA-N. The full InChI is InChI=1S/C13H24N6O6S/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/h6-9,20-21H,2-5,14-15H2,1H3,(H,22,23)(H2,16,17,24)/t6-,7+,8+,9?/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-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 392.44 g/mol, XLogP of -1.72, 11 rotatable bonds, 7 hydrogen bond donors, and 10 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-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 167150123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).