[(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate

C21H24N2O6 — CID 174556181

IUPAC[(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate
SMILESNC(=O)C(O)(Cc1ccccc1)C(O)C(=O)NOC(=O)CCCc1ccccc1
InChIInChI=1S/C21H24N2O6/c22-20(27)21(28,14-16-10-5-2-6-11-16)18(25)19(26)23-29-17(24)13-7-12-15-8-3-1-4-9-15/h1-6,8-11,18,25,28H,7,12-14H2,(H2,22,27)(H,23,26)
InChIKeyRTYSXSFFSFLROF-UHFFFAOYSA-N
MW400.43 g/mol
LogP0.40
Rot. Bonds9

About [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate

[(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate (PubChem CID 174556181) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate.

Molecular Properties

Compound Name[(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate
PubChem CID174556181
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate
SMILESNC(=O)C(O)(Cc1ccccc1)C(O)C(=O)NOC(=O)CCCc1ccccc1
InChIInChI=1S/C21H24N2O6/c22-20(27)21(28,14-16-10-5-2-6-11-16)18(25)19(26)23-29-17(24)13-7-12-15-8-3-1-4-9-15/h1-6,8-11,18,25,28H,7,12-14H2,(H2,22,27)(H,23,26)
InChIKeyRTYSXSFFSFLROF-UHFFFAOYSA-N
XLogP0.40
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate with MolForge

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911
[2-amino-3-(4-phenylbutanoyloxy)propyl] 4-phenylbutanoate
CID 71612733
benzyl 4-phenylbutanoate
CID 11961623
bis(3-phenylpropyl) hexanedioate
CID 59854363
[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate
CID 58280602
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
CID 118235237
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136

Frequently Asked Questions

What is the IUPAC name of [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate?
The IUPAC name of [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate (CID 174556181) is [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate.
What is the SMILES notation for [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate?
The canonical SMILES for [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate is NC(=O)C(O)(Cc1ccccc1)C(O)C(=O)NOC(=O)CCCc1ccccc1.
What is the InChIKey of [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate?
The InChIKey is RTYSXSFFSFLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c22-20(27)21(28,14-16-10-5-2-6-11-16)18(25)19(26)23-29-17(24)13-7-12-15-8-3-1-4-9-15/h1-6,8-11,18,25,28H,7,12-14H2,(H2,22,27)(H,23,26).
What are the key properties of [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate?
[(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate has a molecular weight of 400.43 g/mol, XLogP of 0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-3-benzyl-2,3-dihydroxy-4-oxobutanoyl)amino] 4-phenylbutanoate is sourced from PubChem (CID 174556181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).