(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid

C13H22N6O7 — CID 134386040

IUPAC(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CO)c1nnc([C@@H](N)CCC(N)=O)o1)C(=O)O
InChIInChI=1S/C13H22N6O7/c1-5(21)9(12(23)24)17-13(25)16-7(4-20)11-19-18-10(26-11)6(14)2-3-8(15)22/h5-7,9,20-21H,2-4,14H2,1H3,(H2,15,22)(H,23,24)(H2,16,17,25)/t5?,6-,7-,9-/m0/s1
InChIKeyRYPYBIQWMYOOSC-IQJSGTJYSA-N
MW374.35 g/mol
LogP-2.50
Rot. Bonds10

About (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134386040) has the molecular formula C13H22N6O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134386040
Molecular FormulaC13H22N6O7
Molecular Weight374.35 g/mol
Exact Mass374.15
IUPAC Name(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CO)c1nnc([C@@H](N)CCC(N)=O)o1)C(=O)O
InChIInChI=1S/C13H22N6O7/c1-5(21)9(12(23)24)17-13(25)16-7(4-20)11-19-18-10(26-11)6(14)2-3-8(15)22/h5-7,9,20-21H,2-4,14H2,1H3,(H2,15,22)(H,23,24)(H2,16,17,25)/t5?,6-,7-,9-/m0/s1
InChIKeyRYPYBIQWMYOOSC-IQJSGTJYSA-N
XLogP-2.50
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122535593
2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258063
(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
(2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 142460839
(2R)-2-[[(1R)-3-amino-1-[5-[(2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 129027395
2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 175236147
2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255549
(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 134258124
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
(2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122542131
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
(2S)-2-[[(1S)-3-amino-1-[5-(1,2,4-oxadiazol-5-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122542136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134386040) is (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)N[C@@H](CO)c1nnc([C@@H](N)CCC(N)=O)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is RYPYBIQWMYOOSC-IQJSGTJYSA-N. The full InChI is InChI=1S/C13H22N6O7/c1-5(21)9(12(23)24)17-13(25)16-7(4-20)11-19-18-10(26-11)6(14)2-3-8(15)22/h5-7,9,20-21H,2-4,14H2,1H3,(H2,15,22)(H,23,24)(H2,16,17,25)/t5?,6-,7-,9-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 374.35 g/mol, XLogP of -2.50, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134386040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).