6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid

C23H38N2O6 — CID 10812933

IUPAC6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCCNCCCCC(CCCOCOC)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H38N2O6/c1-3-4-15-24-16-9-8-13-23(21(26)27,14-10-17-30-19-29-2)25-22(28)31-18-20-11-6-5-7-12-20/h5-7,11-12,24H,3-4,8-10,13-19H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyZCWXAWBVWPGKHO-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.70
Rot. Bonds18

About 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid

6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 10812933) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID10812933
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCCNCCCCC(CCCOCOC)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H38N2O6/c1-3-4-15-24-16-9-8-13-23(21(26)27,14-10-17-30-19-29-2)25-22(28)31-18-20-11-6-5-7-12-20/h5-7,11-12,24H,3-4,8-10,13-19H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyZCWXAWBVWPGKHO-UHFFFAOYSA-N
XLogP3.70
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791
(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
CID 102156457
benzyl N-(1-cyano-1-hydroxyhexyl)carbamate
CID 142640819
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
(3R)-1-(methoxymethoxy)-3-methyl-6-(phenylmethoxymethoxy)hexan-3-ol
CID 100990652
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl N-[(2S)-2-amino-3-(methoxymethoxy)propanoyl]carbamate
CID 18643839
[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
CID 102156455
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 10812933) is 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid is CCCCNCCCCC(CCCOCOC)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is ZCWXAWBVWPGKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-3-4-15-24-16-9-8-13-23(21(26)27,14-10-17-30-19-29-2)25-22(28)31-18-20-11-6-5-7-12-20/h5-7,11-12,24H,3-4,8-10,13-19H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 438.57 g/mol, XLogP of 3.70, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 10812933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).