[(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate

C25H32N2O4 — CID 11101959

IUPAC[(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OC[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C25H32N2O4/c1-5-18(4)22(27-24(29)20-14-10-7-11-15-20)25(30)31-16-21(17(2)3)26-23(28)19-12-8-6-9-13-19/h6-15,17-18,21-22H,5,16H2,1-4H3,(H,26,28)(H,27,29)/t18-,21-,22+/m1/s1
InChIKeyYYJRAGPDSYXARF-QIJUGHKUSA-N
MW424.54 g/mol
LogP3.83
Rot. Bonds10

About [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate

[(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate (PubChem CID 11101959) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate
PubChem CID11101959
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OC[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C25H32N2O4/c1-5-18(4)22(27-24(29)20-14-10-7-11-15-20)25(30)31-16-21(17(2)3)26-23(28)19-12-8-6-9-13-19/h6-15,17-18,21-22H,5,16H2,1-4H3,(H,26,28)(H,27,29)/t18-,21-,22+/m1/s1
InChIKeyYYJRAGPDSYXARF-QIJUGHKUSA-N
XLogP3.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14566
Npc171139
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Asperphenamate
CID 173952
Benzoyl-L-phenylalanine
CID 97370
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-(Tetrahydro-2-oxo-3-furanyl)benzamide
CID 97839
N-alpha-Benzoyl-L-arginine ethyl ester hydrochloride
CID 2723604

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate?
The IUPAC name of [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate (CID 11101959) is [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate.
What is the SMILES notation for [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate?
The canonical SMILES for [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OC[C@@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate?
The InChIKey is YYJRAGPDSYXARF-QIJUGHKUSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-18(4)22(27-24(29)20-14-10-7-11-15-20)25(30)31-16-21(17(2)3)26-23(28)19-12-8-6-9-13-19/h6-15,17-18,21-22H,5,16H2,1-4H3,(H,26,28)(H,27,29)/t18-,21-,22+/m1/s1.
What are the key properties of [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate?
[(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate has a molecular weight of 424.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzamido-3-methylbutyl] (2S,3R)-2-benzamido-3-methylpentanoate is sourced from PubChem (CID 11101959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).