tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate

C33H40N2O4 — CID 134945283

IUPACtert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)c1ccccc1[C@H]1[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C33H40N2O4/c1-23(2)28(31(36)38-22-25-17-11-8-12-18-25)34(6)27-20-14-13-19-26(27)29-30(32(37)39-33(3,4)5)35(29)21-24-15-9-7-10-16-24/h7-20,23,28-30H,21-22H2,1-6H3/t28-,29-,30+,35?/m0/s1
InChIKeyQVCZMUAOSWTSRJ-RXRBFAACSA-N
MW528.69 g/mol
LogP6.16
Rot. Bonds10

About tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate

tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate (PubChem CID 134945283) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate
PubChem CID134945283
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Nametert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)c1ccccc1[C@H]1[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C33H40N2O4/c1-23(2)28(31(36)38-22-25-17-11-8-12-18-25)34(6)27-20-14-13-19-26(27)29-30(32(37)39-33(3,4)5)35(29)21-24-15-9-7-10-16-24/h7-20,23,28-30H,21-22H2,1-6H3/t28-,29-,30+,35?/m0/s1
InChIKeyQVCZMUAOSWTSRJ-RXRBFAACSA-N
XLogP6.16
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate 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 (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate (CID 134945283) is tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)c1ccccc1[C@H]1[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate?
The InChIKey is QVCZMUAOSWTSRJ-RXRBFAACSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-23(2)28(31(36)38-22-25-17-11-8-12-18-25)34(6)27-20-14-13-19-26(27)29-30(32(37)39-33(3,4)5)35(29)21-24-15-9-7-10-16-24/h7-20,23,28-30H,21-22H2,1-6H3/t28-,29-,30+,35?/m0/s1.
What are the key properties of tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate?
tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate has a molecular weight of 528.69 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-1-benzyl-3-[2-[methyl-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 134945283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).