3-methyl-2-(tetradecoxycarbonylamino)butanoic acid

C20H39NO4 — CID 18699362

IUPAC3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20(24)21-18(17(2)3)19(22)23/h17-18H,4-16H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyFDQRWAXZUGJTLI-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.52
Rot. Bonds16

About 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid

3-methyl-2-(tetradecoxycarbonylamino)butanoic acid (PubChem CID 18699362) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
PubChem CID18699362
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20(24)21-18(17(2)3)19(22)23/h17-18H,4-16H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyFDQRWAXZUGJTLI-UHFFFAOYSA-N
XLogP5.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
CID 54083771
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 73350152
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid (CID 18699362) is 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid is CCCCCCCCCCCCCCOC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid?
The InChIKey is FDQRWAXZUGJTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20(24)21-18(17(2)3)19(22)23/h17-18H,4-16H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid?
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid has a molecular weight of 357.54 g/mol, XLogP of 5.52, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(tetradecoxycarbonylamino)butanoic acid is sourced from PubChem (CID 18699362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).