(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid

C21H39NO5 — CID 88742444

IUPAC(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)CNC(=O)[C@@H](C)CC(=O)O
InChIInChI=1S/C21H39NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-20(25)17-22-21(26)18(2)16-19(23)24/h18H,3-17H2,1-2H3,(H,22,26)(H,23,24)/t18-/m0/s1
InChIKeyNQENCOSSMCJMDD-SFHVURJKSA-N
MW385.55 g/mol
LogP4.46
Rot. Bonds18

About (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid

(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid (PubChem CID 88742444) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
PubChem CID88742444
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)CNC(=O)[C@@H](C)CC(=O)O
InChIInChI=1S/C21H39NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-20(25)17-22-21(26)18(2)16-19(23)24/h18H,3-17H2,1-2H3,(H,22,26)(H,23,24)/t18-/m0/s1
InChIKeyNQENCOSSMCJMDD-SFHVURJKSA-N
XLogP4.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.46
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

ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 3-methylbutanoate
CID 5463914
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
pentyl 2-(propan-2-ylamino)acetate
CID 61304310
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid?
The IUPAC name of (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid (CID 88742444) is (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid?
The canonical SMILES for (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid is CCCCCCCCCCCCCCOC(=O)CNC(=O)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid?
The InChIKey is NQENCOSSMCJMDD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-20(25)17-22-21(26)18(2)16-19(23)24/h18H,3-17H2,1-2H3,(H,22,26)(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid?
(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid has a molecular weight of 385.55 g/mol, XLogP of 4.46, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid is sourced from PubChem (CID 88742444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).