tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate

C27H46N2O6 — CID 170418537

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate
SMILESCCCC[C@@H](C(=O)OC(C)(C)C)N(CC(OC)OC)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C27H46N2O6/c1-10-11-12-22(25(31)35-27(5,6)7)29(18-23(32-8)33-9)24(30)21(28)17-19-13-15-20(16-14-19)34-26(2,3)4/h13-16,21-23H,10-12,17-18,28H2,1-9H3/t21-,22-/m0/s1
InChIKeyMRCJTRXIRQUVLG-VXKWHMMOSA-N
MW494.67 g/mol
LogP4.08
Rot. Bonds13

About tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate

tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate (PubChem CID 170418537) has the molecular formula C27H46N2O6 and a molecular weight of 494.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate
PubChem CID170418537
Molecular FormulaC27H46N2O6
Molecular Weight494.67 g/mol
Exact Mass494.34
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate
SMILESCCCC[C@@H](C(=O)OC(C)(C)C)N(CC(OC)OC)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C27H46N2O6/c1-10-11-12-22(25(31)35-27(5,6)7)29(18-23(32-8)33-9)24(30)21(28)17-19-13-15-20(16-14-19)34-26(2,3)4/h13-16,21-23H,10-12,17-18,28H2,1-9H3/t21-,22-/m0/s1
InChIKeyMRCJTRXIRQUVLG-VXKWHMMOSA-N
XLogP4.08
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate 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

tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate
CID 69081403
2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 102467002
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
CID 152566620
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139916693
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
CID 131714055
2-amino-N-[1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-N,3-dimethylpentanamide
CID 123925379
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate (CID 170418537) is tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate is CCCC[C@@H](C(=O)OC(C)(C)C)N(CC(OC)OC)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate?
The InChIKey is MRCJTRXIRQUVLG-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H46N2O6/c1-10-11-12-22(25(31)35-27(5,6)7)29(18-23(32-8)33-9)24(30)21(28)17-19-13-15-20(16-14-19)34-26(2,3)4/h13-16,21-23H,10-12,17-18,28H2,1-9H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate?
tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate has a molecular weight of 494.67 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-(2,2-dimethoxyethyl)amino]hexanoate is sourced from PubChem (CID 170418537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).