benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate

C25H40N2O6 — CID 10950676

IUPACbenzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@@H](N)CC(C)C)C(C)(C)O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H40N2O6/c1-8-17(4)20(23(29)32-15-18-12-10-9-11-13-18)33-24(30)21(25(5,6)31)27(7)22(28)19(26)14-16(2)3/h9-13,16-17,19-21,31H,8,14-15,26H2,1-7H3/t17-,19+,20-,21-/m1/s1
InChIKeyGCMHVMJJVHVMGJ-GFOJFJKKSA-N
MW464.60 g/mol
LogP2.66
Rot. Bonds12

About benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate

benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate (PubChem CID 10950676) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate
PubChem CID10950676
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Namebenzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@@H](N)CC(C)C)C(C)(C)O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H40N2O6/c1-8-17(4)20(23(29)32-15-18-12-10-9-11-13-18)33-24(30)21(25(5,6)31)27(7)22(28)19(26)14-16(2)3/h9-13,16-17,19-21,31H,8,14-15,26H2,1-7H3/t17-,19+,20-,21-/m1/s1
InChIKeyGCMHVMJJVHVMGJ-GFOJFJKKSA-N
XLogP2.66
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 86739206
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N,4-dimethylpentanamide
CID 65488585

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?
The IUPAC name of benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate (CID 10950676) is benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate.
What is the SMILES notation for benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?
The canonical SMILES for benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate is CC[C@@H](C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@@H](N)CC(C)C)C(C)(C)O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?
The InChIKey is GCMHVMJJVHVMGJ-GFOJFJKKSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-8-17(4)20(23(29)32-15-18-12-10-9-11-13-18)33-24(30)21(25(5,6)31)27(7)22(28)19(26)14-16(2)3/h9-13,16-17,19-21,31H,8,14-15,26H2,1-7H3/t17-,19+,20-,21-/m1/s1.
What are the key properties of benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?
benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate has a molecular weight of 464.60 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate is sourced from PubChem (CID 10950676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).