dibenzyl (2S)-2-(methoxyamino)butanedioate

C19H21NO5 — CID 139710290

IUPACdibenzyl (2S)-2-(methoxyamino)butanedioate
SMILESCON[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-23-20-17(19(22)25-14-16-10-6-3-7-11-16)12-18(21)24-13-15-8-4-2-5-9-15/h2-11,17,20H,12-14H2,1H3/t17-/m0/s1
InChIKeySXYIRDHQQRRRQN-KRWDZBQOSA-N
MW343.38 g/mol
LogP2.38
Rot. Bonds9

About dibenzyl (2S)-2-(methoxyamino)butanedioate

dibenzyl (2S)-2-(methoxyamino)butanedioate (PubChem CID 139710290) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is dibenzyl (2S)-2-(methoxyamino)butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(methoxyamino)butanedioate
PubChem CID139710290
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namedibenzyl (2S)-2-(methoxyamino)butanedioate
SMILESCON[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-23-20-17(19(22)25-14-16-10-6-3-7-11-16)12-18(21)24-13-15-8-4-2-5-9-15/h2-11,17,20H,12-14H2,1H3/t17-/m0/s1
InChIKeySXYIRDHQQRRRQN-KRWDZBQOSA-N
XLogP2.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl 2-(methoxyamino)-2-phenylacetate
CID 139697903
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
CID 101092020

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(methoxyamino)butanedioate?
The IUPAC name of dibenzyl (2S)-2-(methoxyamino)butanedioate (CID 139710290) is dibenzyl (2S)-2-(methoxyamino)butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(methoxyamino)butanedioate?
The canonical SMILES for dibenzyl (2S)-2-(methoxyamino)butanedioate is CON[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(methoxyamino)butanedioate?
The InChIKey is SXYIRDHQQRRRQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-20-17(19(22)25-14-16-10-6-3-7-11-16)12-18(21)24-13-15-8-4-2-5-9-15/h2-11,17,20H,12-14H2,1H3/t17-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(methoxyamino)butanedioate?
dibenzyl (2S)-2-(methoxyamino)butanedioate has a molecular weight of 343.38 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(methoxyamino)butanedioate is sourced from PubChem (CID 139710290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).