tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H32N2O5 — CID 140770816

IUPACtert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(N)c(C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O5/c1-19(2,3)26-17(23)12-14(22-18(24)27-20(4,5)6)10-13-11-15(25-7)8-9-16(13)21/h8-9,11,14H,10,12,21H2,1-7H3,(H,22,24)/t14-/m0/s1
InChIKeyCJKDTBFPWIZTAH-AWEZNQCLSA-N
MW380.49 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140770816) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID140770816
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Nametert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(N)c(C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O5/c1-19(2,3)26-17(23)12-14(22-18(24)27-20(4,5)6)10-13-11-15(25-7)8-9-16(13)21/h8-9,11,14H,10,12,21H2,1-7H3,(H,22,24)/t14-/m0/s1
InChIKeyCJKDTBFPWIZTAH-AWEZNQCLSA-N
XLogP3.44
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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

N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770764
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 138688067
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140770816) is tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1ccc(N)c(C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CJKDTBFPWIZTAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-19(2,3)26-17(23)12-14(22-18(24)27-20(4,5)6)10-13-11-15(25-7)8-9-16(13)21/h8-9,11,14H,10,12,21H2,1-7H3,(H,22,24)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 380.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140770816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).