4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate

C22H23NO7 — CID 59108919

IUPAC4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
SMILESCOC(=O)[C@@H](CC=O)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO7/c1-28-20(25)18(12-13-24)19(21(26)29-14-16-8-4-2-5-9-16)23-22(27)30-15-17-10-6-3-7-11-17/h2-11,13,18-19H,12,14-15H2,1H3,(H,23,27)/t18-,19-/m0/s1
InChIKeyQVMQVGLHCZVSJS-OALUTQOASA-N
MW413.43 g/mol
LogP2.40
Rot. Bonds10

About 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate

4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate (PubChem CID 59108919) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
PubChem CID59108919
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
SMILESCOC(=O)[C@@H](CC=O)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO7/c1-28-20(25)18(12-13-24)19(21(26)29-14-16-8-4-2-5-9-16)23-22(27)30-15-17-10-6-3-7-11-17/h2-11,13,18-19H,12,14-15H2,1H3,(H,23,27)/t18-,19-/m0/s1
InChIKeyQVMQVGLHCZVSJS-OALUTQOASA-N
XLogP2.40
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate
CID 88562474
benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 154713972
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 90925413
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate (CID 59108919) is 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate is COC(=O)[C@@H](CC=O)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate?
The InChIKey is QVMQVGLHCZVSJS-OALUTQOASA-N. The full InChI is InChI=1S/C22H23NO7/c1-28-20(25)18(12-13-24)19(21(26)29-14-16-8-4-2-5-9-16)23-22(27)30-15-17-10-6-3-7-11-17/h2-11,13,18-19H,12,14-15H2,1H3,(H,23,27)/t18-,19-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate?
4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate has a molecular weight of 413.43 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 59108919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).