4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid

C21H39NO5 — CID 123622175

IUPAC4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
SMILESCCCCCCCCCCCC(=O)C(N)(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-17(23)21(22,16-15-18(24)25)19(26)27-20(2,3)4/h5-16,22H2,1-4H3,(H,24,25)
InChIKeyLZAOMAPXMJJKGL-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.38
Rot. Bonds15

About 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid

4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid (PubChem CID 123622175) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid.

Molecular Properties

Compound Name4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
PubChem CID123622175
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
SMILESCCCCCCCCCCCC(=O)C(N)(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-17(23)21(22,16-15-18(24)25)19(26)27-20(2,3)4/h5-16,22H2,1-4H3,(H,24,25)
InChIKeyLZAOMAPXMJJKGL-UHFFFAOYSA-N
XLogP4.38
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate
CID 141442593
tert-butyl 2,2-diaminooctanoate
CID 88654355
2-amino-2-octanoylbutanedioic acid
CID 154684693
2,3-dimethylbutan-2-amine;octanoic acid
CID 173175161
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid?
The IUPAC name of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid (CID 123622175) is 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid.
What is the SMILES notation for 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid?
The canonical SMILES for 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid is CCCCCCCCCCCC(=O)C(N)(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid?
The InChIKey is LZAOMAPXMJJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-17(23)21(22,16-15-18(24)25)19(26)27-20(2,3)4/h5-16,22H2,1-4H3,(H,24,25).
What are the key properties of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid?
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid has a molecular weight of 385.55 g/mol, XLogP of 4.38, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid is sourced from PubChem (CID 123622175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).