methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate

C23H31NO5 — CID 10787236

IUPACmethyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate
SMILESCOC[C@@H]([C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OC)N(C)C
InChIInChI=1S/C23H31NO5/c1-24(2)20(17-26-3)21(28-15-18-11-7-5-8-12-18)22(23(25)27-4)29-16-19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyTVQLBJLTLVVMNY-FKBYEOEOSA-N
MW401.50 g/mol
LogP2.91
Rot. Bonds12

About methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate

methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate (PubChem CID 10787236) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate
PubChem CID10787236
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Namemethyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate
SMILESCOC[C@@H]([C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OC)N(C)C
InChIInChI=1S/C23H31NO5/c1-24(2)20(17-26-3)21(28-15-18-11-7-5-8-12-18)22(23(25)27-4)29-16-19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyTVQLBJLTLVVMNY-FKBYEOEOSA-N
XLogP2.91
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate?
The IUPAC name of methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate (CID 10787236) is methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate.
What is the SMILES notation for methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate?
The canonical SMILES for methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate is COC[C@@H]([C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OC)N(C)C.
What is the InChIKey of methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate?
The InChIKey is TVQLBJLTLVVMNY-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H31NO5/c1-24(2)20(17-26-3)21(28-15-18-11-7-5-8-12-18)22(23(25)27-4)29-16-19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate?
methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate has a molecular weight of 401.50 g/mol, XLogP of 2.91, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate is sourced from PubChem (CID 10787236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).