benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate

C26H38N2O3 — CID 71159128

IUPACbenzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate
SMILESCCCCOc1ccc(C[C@H](N)CCN(CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H38N2O3/c1-4-5-17-30-25-13-11-22(12-14-25)18-24(27)15-16-28(19-21(2)3)26(29)31-20-23-9-7-6-8-10-23/h6-14,21,24H,4-5,15-20,27H2,1-3H3/t24-/m1/s1
InChIKeyMVIAZWIZALQLDF-XMMPIXPASA-N
MW426.60 g/mol
LogP5.42
Rot. Bonds13

About benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate

benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate (PubChem CID 71159128) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate
PubChem CID71159128
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Namebenzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate
SMILESCCCCOc1ccc(C[C@H](N)CCN(CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H38N2O3/c1-4-5-17-30-25-13-11-22(12-14-25)18-24(27)15-16-28(19-21(2)3)26(29)31-20-23-9-7-6-8-10-23/h6-14,21,24H,4-5,15-20,27H2,1-3H3/t24-/m1/s1
InChIKeyMVIAZWIZALQLDF-XMMPIXPASA-N
XLogP5.42
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
(2R)-2-amino-N,N-dipentyl-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 67871370
butyl 3-amino-4-phenylbutanoate
CID 147090513
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl N,N-bis[2-(4-aminophenoxy)ethyl]carbamate
CID 135223658
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate (CID 71159128) is benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate is CCCCOc1ccc(C[C@H](N)CCN(CC(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate?
The InChIKey is MVIAZWIZALQLDF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H38N2O3/c1-4-5-17-30-25-13-11-22(12-14-25)18-24(27)15-16-28(19-21(2)3)26(29)31-20-23-9-7-6-8-10-23/h6-14,21,24H,4-5,15-20,27H2,1-3H3/t24-/m1/s1.
What are the key properties of benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate?
benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate has a molecular weight of 426.60 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 71159128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).