(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid

C22H41NO5 — CID 174972982

IUPAC(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)COC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-28-21(25)17-16-20(23)22(26)27/h20H,2-18,23H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyLLOZLKAQXHMVFW-FQEVSTJZSA-N
MW399.57 g/mol
LogP4.77
Rot. Bonds20

About (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid

(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid (PubChem CID 174972982) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid
PubChem CID174972982
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)COC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-28-21(25)17-16-20(23)22(26)27/h20H,2-18,23H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyLLOZLKAQXHMVFW-FQEVSTJZSA-N
XLogP4.77
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
dioctadecyl 2-aminopentanedioate
CID 10078023
dihexyl (2R)-2-aminopentanedioate
CID 87498981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid (CID 174972982) is (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid is CCCCCCCCCCCCCCCC(=O)COC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid?
The InChIKey is LLOZLKAQXHMVFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-28-21(25)17-16-20(23)22(26)27/h20H,2-18,23H2,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid?
(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid has a molecular weight of 399.57 g/mol, XLogP of 4.77, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid is sourced from PubChem (CID 174972982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).