4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate

C22H35NO4 — CID 11793998

IUPAC4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate
SMILESCOC(=O)[C@@H](CN[C@H](C)c1ccccc1)[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO4/c1-15(2)13-18(21(25)27-22(4,5)6)19(20(24)26-7)14-23-16(3)17-11-9-8-10-12-17/h8-12,15-16,18-19,23H,13-14H2,1-7H3/t16-,18-,19+/m1/s1
InChIKeyLSVGSUOWLGVHEP-QRQLOZEOSA-N
MW377.53 g/mol
LogP4.13
Rot. Bonds9

About 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate

4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate (PubChem CID 11793998) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate
PubChem CID11793998
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate
SMILESCOC(=O)[C@@H](CN[C@H](C)c1ccccc1)[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO4/c1-15(2)13-18(21(25)27-22(4,5)6)19(20(24)26-7)14-23-16(3)17-11-9-8-10-12-17/h8-12,15-16,18-19,23H,13-14H2,1-7H3/t16-,18-,19+/m1/s1
InChIKeyLSVGSUOWLGVHEP-QRQLOZEOSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate 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 (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
CID 11781293
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10640775
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoate
CID 177429828
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate
CID 12019148
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate (CID 11793998) is 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate is COC(=O)[C@@H](CN[C@H](C)c1ccccc1)[C@@H](CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate?
The InChIKey is LSVGSUOWLGVHEP-QRQLOZEOSA-N. The full InChI is InChI=1S/C22H35NO4/c1-15(2)13-18(21(25)27-22(4,5)6)19(20(24)26-7)14-23-16(3)17-11-9-8-10-12-17/h8-12,15-16,18-19,23H,13-14H2,1-7H3/t16-,18-,19+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate?
4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate has a molecular weight of 377.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate is sourced from PubChem (CID 11793998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).