ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate

C21H38N2O5 — CID 18639520

IUPACethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate
SMILESCCCCCC(CC(=O)OCC)C(=O)C(O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C21H38N2O5/c1-5-7-8-10-15(13-17(24)28-6-2)19(25)20(26)16-11-9-12-23(16)21(27)18(22)14(3)4/h14-16,18,20,26H,5-13,22H2,1-4H3/t15?,16-,18-,20?/m0/s1
InChIKeyARRRAEDTONYINA-OUBFZGACSA-N
MW398.54 g/mol
LogP2.04
Rot. Bonds12

About ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate

ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate (PubChem CID 18639520) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate
PubChem CID18639520
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Nameethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate
SMILESCCCCCC(CC(=O)OCC)C(=O)C(O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C21H38N2O5/c1-5-7-8-10-15(13-17(24)28-6-2)19(25)20(26)16-11-9-12-23(16)21(27)18(22)14(3)4/h14-16,18,20,26H,5-13,22H2,1-4H3/t15?,16-,18-,20?/m0/s1
InChIKeyARRRAEDTONYINA-OUBFZGACSA-N
XLogP2.04
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate?
The IUPAC name of ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate (CID 18639520) is ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate.
What is the SMILES notation for ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate?
The canonical SMILES for ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate is CCCCCC(CC(=O)OCC)C(=O)C(O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C.
What is the InChIKey of ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate?
The InChIKey is ARRRAEDTONYINA-OUBFZGACSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-5-7-8-10-15(13-17(24)28-6-2)19(25)20(26)16-11-9-12-23(16)21(27)18(22)14(3)4/h14-16,18,20,26H,5-13,22H2,1-4H3/t15?,16-,18-,20?/m0/s1.
What are the key properties of ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate?
ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate has a molecular weight of 398.54 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate is sourced from PubChem (CID 18639520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).