methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate

C16H22N2O6 — CID 25003230

IUPACmethyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCc1ccccc1
InChIInChI=1S/C16H22N2O6/c1-24-12(19)8-5-9-17-15(22)13(20)14(21)16(23)18-10-11-6-3-2-4-7-11/h2-4,6-7,13-14,20-21H,5,8-10H2,1H3,(H,17,22)(H,18,23)/t13-,14-/m1/s1
InChIKeyMRCDLESHORHGLW-ZIAGYGMSSA-N
MW338.36 g/mol
LogP-0.91
Rot. Bonds9

About methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate

methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate (PubChem CID 25003230) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate
PubChem CID25003230
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namemethyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCc1ccccc1
InChIInChI=1S/C16H22N2O6/c1-24-12(19)8-5-9-17-15(22)13(20)14(21)16(23)18-10-11-6-3-2-4-7-11/h2-4,6-7,13-14,20-21H,5,8-10H2,1H3,(H,17,22)(H,18,23)/t13-,14-/m1/s1
InChIKeyMRCDLESHORHGLW-ZIAGYGMSSA-N
XLogP-0.91
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate (CID 25003230) is methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate is COC(=O)CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate?
The InChIKey is MRCDLESHORHGLW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-24-12(19)8-5-9-17-15(22)13(20)14(21)16(23)18-10-11-6-3-2-4-7-11/h2-4,6-7,13-14,20-21H,5,8-10H2,1H3,(H,17,22)(H,18,23)/t13-,14-/m1/s1.
What are the key properties of methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate?
methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate has a molecular weight of 338.36 g/mol, XLogP of -0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 25003230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).