methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate

C30H37NO5 — CID 134966687

IUPACmethyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate
SMILESCCOC(CCc1ccccc1)(OCC)[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C30H37NO5/c1-4-35-30(36-5-2,22-21-23-15-9-6-10-16-23)28(32)27(29(33)34-3)31-26(24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-28,31-32H,4-5,21-22H2,1-3H3/t27-,28-/m0/s1
InChIKeySKEJECTZGWHGRL-NSOVKSMOSA-N
MW491.63 g/mol
LogP4.67
Rot. Bonds14

About methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate

methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate (PubChem CID 134966687) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate
PubChem CID134966687
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Namemethyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate
SMILESCCOC(CCc1ccccc1)(OCC)[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C30H37NO5/c1-4-35-30(36-5-2,22-21-23-15-9-6-10-16-23)28(32)27(29(33)34-3)31-26(24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-28,31-32H,4-5,21-22H2,1-3H3/t27-,28-/m0/s1
InChIKeySKEJECTZGWHGRL-NSOVKSMOSA-N
XLogP4.67
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-7-[2-(benzylamino)ethoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 44380231
Ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate
CID 23539733
methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate
CID 134949509
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate
CID 134949511
methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
CID 134949512
methyl (2S,3S,4R)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
CID 134966763
methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate
CID 56588625
methyl (2S)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate
CID 56588627
propan-2-yl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-3-phenylpropanoate
CID 56588630
Pentanoic acid, 4-(dibenzylamino)-2-(formylamino)-3-hydroxy-5-phenyl-, ethyl ester
CID 563903
methyl (2R,3S,4R)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate
CID 10096038
methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate
CID 11754232

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate?
The IUPAC name of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate (CID 134966687) is methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate is CCOC(CCc1ccccc1)(OCC)[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate?
The InChIKey is SKEJECTZGWHGRL-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H37NO5/c1-4-35-30(36-5-2,22-21-23-15-9-6-10-16-23)28(32)27(29(33)34-3)31-26(24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-28,31-32H,4-5,21-22H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate?
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate has a molecular weight of 491.63 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate is sourced from PubChem (CID 134966687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).