benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate

C23H28N2O6 — CID 174940373

IUPACbenzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
SMILESCC(O)C(NC(=O)C(N)CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-16(26)21(23(29)31-15-18-10-6-3-7-11-18)25-22(28)19(24)12-13-20(27)30-14-17-8-4-2-5-9-17/h2-11,16,19,21,26H,12-15,24H2,1H3,(H,25,28)
InChIKeyAEYALNBOHQWMIC-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.45
Rot. Bonds11

About benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate

benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate (PubChem CID 174940373) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
PubChem CID174940373
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namebenzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
SMILESCC(O)C(NC(=O)C(N)CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-16(26)21(23(29)31-15-18-10-6-3-7-11-18)25-22(28)19(24)12-13-20(27)30-14-17-8-4-2-5-9-17/h2-11,16,19,21,26H,12-15,24H2,1H3,(H,25,28)
InChIKeyAEYALNBOHQWMIC-UHFFFAOYSA-N
XLogP1.45
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl 4-amino-5-oxooctanoate
CID 123170480
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate?
The IUPAC name of benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate (CID 174940373) is benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate.
What is the SMILES notation for benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate?
The canonical SMILES for benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate is CC(O)C(NC(=O)C(N)CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate?
The InChIKey is AEYALNBOHQWMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-16(26)21(23(29)31-15-18-10-6-3-7-11-18)25-22(28)19(24)12-13-20(27)30-14-17-8-4-2-5-9-17/h2-11,16,19,21,26H,12-15,24H2,1H3,(H,25,28).
What are the key properties of benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate?
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate has a molecular weight of 428.49 g/mol, XLogP of 1.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 174940373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).