(2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid

C15H21N5O8 — CID 142578358

IUPAC(2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid
SMILESCC(=O)[C@H](NC(=O)N[C@@H](CCC(=O)O)c1nc(C2COCCN2)no1)C(=O)O
InChIInChI=1S/C15H21N5O8/c1-7(21)11(14(24)25)18-15(26)17-8(2-3-10(22)23)13-19-12(20-28-13)9-6-27-5-4-16-9/h8-9,11,16H,2-6H2,1H3,(H,22,23)(H,24,25)(H2,17,18,26)/t8-,9?,11-/m0/s1
InChIKeyOUGDAOFYNHCSCD-QCZWPSDZSA-N
MW399.36 g/mol
LogP-1.02
Rot. Bonds9

About (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid

(2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid (PubChem CID 142578358) has the molecular formula C15H21N5O8 and a molecular weight of 399.36 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid
PubChem CID142578358
Molecular FormulaC15H21N5O8
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Name(2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid
SMILESCC(=O)[C@H](NC(=O)N[C@@H](CCC(=O)O)c1nc(C2COCCN2)no1)C(=O)O
InChIInChI=1S/C15H21N5O8/c1-7(21)11(14(24)25)18-15(26)17-8(2-3-10(22)23)13-19-12(20-28-13)9-6-27-5-4-16-9/h8-9,11,16H,2-6H2,1H3,(H,22,23)(H,24,25)(H2,17,18,26)/t8-,9?,11-/m0/s1
InChIKeyOUGDAOFYNHCSCD-QCZWPSDZSA-N
XLogP-1.02
TPSA192.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid (CID 142578358) is (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid is CC(=O)[C@H](NC(=O)N[C@@H](CCC(=O)O)c1nc(C2COCCN2)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid?
The InChIKey is OUGDAOFYNHCSCD-QCZWPSDZSA-N. The full InChI is InChI=1S/C15H21N5O8/c1-7(21)11(14(24)25)18-15(26)17-8(2-3-10(22)23)13-19-12(20-28-13)9-6-27-5-4-16-9/h8-9,11,16H,2-6H2,1H3,(H,22,23)(H,24,25)(H2,17,18,26)/t8-,9?,11-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid?
(2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid has a molecular weight of 399.36 g/mol, XLogP of -1.02, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-carboxy-1-(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-oxobutanoic acid is sourced from PubChem (CID 142578358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).