tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate

C24H39N3O4 — CID 69412099

IUPACtert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate
SMILESCN(C)c1ccc(CNC(=O)[C@@](N)(COCC2CCCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H39N3O4/c1-23(2,3)31-22(29)24(25,17-30-16-19-9-7-6-8-10-19)21(28)26-15-18-11-13-20(14-12-18)27(4)5/h11-14,19H,6-10,15-17,25H2,1-5H3,(H,26,28)/t24-/m0/s1
InChIKeyJJODIXOMZQPLHS-DEOSSOPVSA-N
MW433.59 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate

tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate (PubChem CID 69412099) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate
PubChem CID69412099
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nametert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate
SMILESCN(C)c1ccc(CNC(=O)[C@@](N)(COCC2CCCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H39N3O4/c1-23(2,3)31-22(29)24(25,17-30-16-19-9-7-6-8-10-19)21(28)26-15-18-11-13-20(14-12-18)27(4)5/h11-14,19H,6-10,15-17,25H2,1-5H3,(H,26,28)/t24-/m0/s1
InChIKeyJJODIXOMZQPLHS-DEOSSOPVSA-N
XLogP3.00
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate (CID 69412099) is tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate is CN(C)c1ccc(CNC(=O)[C@@](N)(COCC2CCCCC2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate?
The InChIKey is JJODIXOMZQPLHS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-23(2,3)31-22(29)24(25,17-30-16-19-9-7-6-8-10-19)21(28)26-15-18-11-13-20(14-12-18)27(4)5/h11-14,19H,6-10,15-17,25H2,1-5H3,(H,26,28)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate?
tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate has a molecular weight of 433.59 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate is sourced from PubChem (CID 69412099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).