(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one

C21H24INO2 — CID 10718330

IUPAC(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@H]1I
InChIInChI=1S/C21H24INO2/c1-15(18-11-7-4-8-12-18)23(14-17-9-5-3-6-10-17)19-13-20(24)25-16(2)21(19)22/h3-12,15-16,19,21H,13-14H2,1-2H3/t15-,16+,19+,21+/m1/s1
InChIKeyXRAGDYFETWTAJF-DFPKUZHUSA-N
MW449.33 g/mol
LogP4.76
Rot. Bonds5

About (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one

(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one (PubChem CID 10718330) has the molecular formula C21H24INO2 and a molecular weight of 449.33 g/mol. Its IUPAC name is (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one
PubChem CID10718330
Molecular FormulaC21H24INO2
Molecular Weight449.33 g/mol
Exact Mass449.09
IUPAC Name(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@H]1I
InChIInChI=1S/C21H24INO2/c1-15(18-11-7-4-8-12-18)23(14-17-9-5-3-6-10-17)19-13-20(24)25-16(2)21(19)22/h3-12,15-16,19,21H,13-14H2,1-2H3/t15-,16+,19+,21+/m1/s1
InChIKeyXRAGDYFETWTAJF-DFPKUZHUSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Butaverine
CID 189889
US9802924, Entry 15
CID 46871938
4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
CID 64838
1-Piperidinepropionic acid, beta-phenyl-, methyl ester
CID 201865
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
CID 11391717
Ethyl 3-(benzylamino)-3-phenylpropanoate
CID 12868359
methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
CID 15420612
Methyl (3S)-3-(dibenzylamino)butanoate
CID 69741452
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one?
The IUPAC name of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one (CID 10718330) is (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one?
The canonical SMILES for (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one is C[C@@H]1OC(=O)C[C@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@H]1I.
What is the InChIKey of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one?
The InChIKey is XRAGDYFETWTAJF-DFPKUZHUSA-N. The full InChI is InChI=1S/C21H24INO2/c1-15(18-11-7-4-8-12-18)23(14-17-9-5-3-6-10-17)19-13-20(24)25-16(2)21(19)22/h3-12,15-16,19,21H,13-14H2,1-2H3/t15-,16+,19+,21+/m1/s1.
What are the key properties of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one?
(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one has a molecular weight of 449.33 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one is sourced from PubChem (CID 10718330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).