(2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid

C16H28N6O7 — CID 134458218

IUPAC(2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)NCCCC[C@@H](NC(=O)N[C@H](C(=O)O)C(C)O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C16H28N6O7/c1-8(24)12(15(26)27)20-16(28)19-11(5-3-4-6-18-9(2)25)14-21-13(22-29-14)10(17)7-23/h8,10-12,23-24H,3-7,17H2,1-2H3,(H,18,25)(H,26,27)(H2,19,20,28)/t8?,10-,11+,12-/m0/s1
InChIKeyGJMLOCWRTVLZEC-IMHYDFPKSA-N
MW416.44 g/mol
LogP-1.46
Rot. Bonds12

About (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134458218) has the molecular formula C16H28N6O7 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134458218
Molecular FormulaC16H28N6O7
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name(2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)NCCCC[C@@H](NC(=O)N[C@H](C(=O)O)C(C)O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C16H28N6O7/c1-8(24)12(15(26)27)20-16(28)19-11(5-3-4-6-18-9(2)25)14-21-13(22-29-14)10(17)7-23/h8,10-12,23-24H,3-7,17H2,1-2H3,(H,18,25)(H,26,27)(H2,19,20,28)/t8?,10-,11+,12-/m0/s1
InChIKeyGJMLOCWRTVLZEC-IMHYDFPKSA-N
XLogP-1.46
TPSA212.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-1.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134458218) is (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid is CC(=O)NCCCC[C@@H](NC(=O)N[C@H](C(=O)O)C(C)O)c1nc([C@@H](N)CO)no1.
What is the InChIKey of (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is GJMLOCWRTVLZEC-IMHYDFPKSA-N. The full InChI is InChI=1S/C16H28N6O7/c1-8(24)12(15(26)27)20-16(28)19-11(5-3-4-6-18-9(2)25)14-21-13(22-29-14)10(17)7-23/h8,10-12,23-24H,3-7,17H2,1-2H3,(H,18,25)(H,26,27)(H2,19,20,28)/t8?,10-,11+,12-/m0/s1.
What are the key properties of (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 416.44 g/mol, XLogP of -1.46, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-5-acetamido-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134458218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).