ethyl (2S)-2-(3-oxododecanoylamino)propanoate

C17H31NO4 — CID 50991278

IUPACethyl (2S)-2-(3-oxododecanoylamino)propanoate
SMILESCCCCCCCCCC(=O)CC(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C17H31NO4/c1-4-6-7-8-9-10-11-12-15(19)13-16(20)18-14(3)17(21)22-5-2/h14H,4-13H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyCANKGCZERLUVIJ-AWEZNQCLSA-N
MW313.44 g/mol
LogP3.15
Rot. Bonds13

About ethyl (2S)-2-(3-oxododecanoylamino)propanoate

ethyl (2S)-2-(3-oxododecanoylamino)propanoate (PubChem CID 50991278) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl (2S)-2-(3-oxododecanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-oxododecanoylamino)propanoate
PubChem CID50991278
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nameethyl (2S)-2-(3-oxododecanoylamino)propanoate
SMILESCCCCCCCCCC(=O)CC(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C17H31NO4/c1-4-6-7-8-9-10-11-12-15(19)13-16(20)18-14(3)17(21)22-5-2/h14H,4-13H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyCANKGCZERLUVIJ-AWEZNQCLSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
hexyl 2-(pentanoylamino)propanoate
CID 6420522
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
CID 175557288
pentyl 2-(pentanoylamino)propanoate
CID 6420533
ethyl 2-(5-aminohexanoylamino)propanoate
CID 82851561
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
heptacosane-10,12-dione
CID 14235516
ethyl 2-(heptylamino)propanoate
CID 61498650

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-oxododecanoylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(3-oxododecanoylamino)propanoate (CID 50991278) is ethyl (2S)-2-(3-oxododecanoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(3-oxododecanoylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(3-oxododecanoylamino)propanoate is CCCCCCCCCC(=O)CC(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(3-oxododecanoylamino)propanoate?
The InChIKey is CANKGCZERLUVIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-6-7-8-9-10-11-12-15(19)13-16(20)18-14(3)17(21)22-5-2/h14H,4-13H2,1-3H3,(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-oxododecanoylamino)propanoate?
ethyl (2S)-2-(3-oxododecanoylamino)propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-oxododecanoylamino)propanoate is sourced from PubChem (CID 50991278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).