ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate

C19H24N2O8 — CID 102437342

IUPACethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C19H24N2O8/c1-4-29-15(22)10-14(20-18(25)13-8-6-5-7-9-13)19(26)21(11-16(23)27-2)12-17(24)28-3/h5-9,14H,4,10-12H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeySHQJOTQVHIUAGZ-AWEZNQCLSA-N
MW408.41 g/mol
LogP-0.09
Rot. Bonds10

About ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate

ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate (PubChem CID 102437342) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
PubChem CID102437342
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Nameethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C19H24N2O8/c1-4-29-15(22)10-14(20-18(25)13-8-6-5-7-9-13)19(26)21(11-16(23)27-2)12-17(24)28-3/h5-9,14H,4,10-12H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeySHQJOTQVHIUAGZ-AWEZNQCLSA-N
XLogP-0.09
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
ethyl 3-benzamidopent-4-enoate
CID 10514640
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 3-benzamidobutanoate
CID 10857046
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
CID 82322006
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate (CID 102437342) is ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate is CCOC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
The InChIKey is SHQJOTQVHIUAGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O8/c1-4-29-15(22)10-14(20-18(25)13-8-6-5-7-9-13)19(26)21(11-16(23)27-2)12-17(24)28-3/h5-9,14H,4,10-12H2,1-3H3,(H,20,25)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate has a molecular weight of 408.41 g/mol, XLogP of -0.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 102437342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).