4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid

C21H31NO5 — CID 10691000

IUPAC4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid
SMILESCCCCCC[C@@H](CCC(=O)NCc1ccccc1)OC(=O)CCC(=O)O
InChIInChI=1S/C21H31NO5/c1-2-3-4-8-11-18(27-21(26)15-14-20(24)25)12-13-19(23)22-16-17-9-6-5-7-10-17/h5-7,9-10,18H,2-4,8,11-16H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyXWDGODNRNXFTCH-SFHVURJKSA-N
MW377.48 g/mol
LogP3.83
Rot. Bonds14

About 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid

4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid (PubChem CID 10691000) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid
PubChem CID10691000
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid
SMILESCCCCCC[C@@H](CCC(=O)NCc1ccccc1)OC(=O)CCC(=O)O
InChIInChI=1S/C21H31NO5/c1-2-3-4-8-11-18(27-21(26)15-14-20(24)25)12-13-19(23)22-16-17-9-6-5-7-10-17/h5-7,9-10,18H,2-4,8,11-16H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyXWDGODNRNXFTCH-SFHVURJKSA-N
XLogP3.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzylundecanamide
CID 5078198
tetradecan-4-yl 3-phenylpropanoate
CID 591386
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
4-tetradecanoyloxydocosanoic acid
CID 133048429
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
4-tetracosanoyloxyicosanoic acid
CID 133051659
N-benzyl-4-bromooctanamide
CID 174470522
7-heptadecanoyloxytridecanoic acid
CID 138133649
7-pentadecanoyloxydodecanoic acid
CID 138199072
11-tetracosanoyloxytetracosanoic acid
CID 133051703
9-docosanoyloxyoctadecanoic acid
CID 133050740
9-heptadecan-9-yloxy-9-oxononanoic acid
CID 129217996

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid (CID 10691000) is 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid is CCCCCC[C@@H](CCC(=O)NCc1ccccc1)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid?
The InChIKey is XWDGODNRNXFTCH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31NO5/c1-2-3-4-8-11-18(27-21(26)15-14-20(24)25)12-13-19(23)22-16-17-9-6-5-7-10-17/h5-7,9-10,18H,2-4,8,11-16H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid?
4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid has a molecular weight of 377.48 g/mol, XLogP of 3.83, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 10691000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).