(2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid

C16H25N5O11 — CID 122541443

IUPAC(2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc(C2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)no1)C(=O)O
InChIInChI=1S/C16H25N5O11/c1-4(23)8(15(28)29)19-16(30)18-5(2-7(17)24)14-20-13(21-32-14)12-11(27)10(26)9(25)6(3-22)31-12/h4-6,8-12,22-23,25-27H,2-3H2,1H3,(H2,17,24)(H,28,29)(H2,18,19,30)/t4?,5-,6-,8-,9-,10-,11+,12?/m0/s1
InChIKeyQLMBNDBGNMRNAQ-FZLMWTDASA-N
MW463.40 g/mol
LogP-4.37
Rot. Bonds9

About (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 122541443) has the molecular formula C16H25N5O11 and a molecular weight of 463.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID122541443
Molecular FormulaC16H25N5O11
Molecular Weight463.40 g/mol
Exact Mass463.16
IUPAC Name(2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc(C2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)no1)C(=O)O
InChIInChI=1S/C16H25N5O11/c1-4(23)8(15(28)29)19-16(30)18-5(2-7(17)24)14-20-13(21-32-14)12-11(27)10(26)9(25)6(3-22)31-12/h4-6,8-12,22-23,25-27H,2-3H2,1H3,(H2,17,24)(H,28,29)(H2,18,19,30)/t4?,5-,6-,8-,9-,10-,11+,12?/m0/s1
InChIKeyQLMBNDBGNMRNAQ-FZLMWTDASA-N
XLogP-4.37
TPSA270.82 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.40
LogP ≤ 5-4.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid (CID 122541443) is (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc(C2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is QLMBNDBGNMRNAQ-FZLMWTDASA-N. The full InChI is InChI=1S/C16H25N5O11/c1-4(23)8(15(28)29)19-16(30)18-5(2-7(17)24)14-20-13(21-32-14)12-11(27)10(26)9(25)6(3-22)31-12/h4-6,8-12,22-23,25-27H,2-3H2,1H3,(H2,17,24)(H,28,29)(H2,18,19,30)/t4?,5-,6-,8-,9-,10-,11+,12?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 463.40 g/mol, XLogP of -4.37, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-3-oxo-1-[3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122541443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).