benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate

C22H26N2O4 — CID 7613309

IUPACbenzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-16(2)20(24-21(26)18-12-8-5-9-13-18)22(27)23-14-19(25)28-15-17-10-6-4-7-11-17/h4-13,16,20H,3,14-15H2,1-2H3,(H,23,27)(H,24,26)/t16-,20-/m0/s1
InChIKeyBEWFEYMLWIVDRN-JXFKEZNVSA-N
MW382.46 g/mol
LogP2.69
Rot. Bonds9

About benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate

benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate (PubChem CID 7613309) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate
PubChem CID7613309
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namebenzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-16(2)20(24-21(26)18-12-8-5-9-13-18)22(27)23-14-19(25)28-15-17-10-6-4-7-11-17/h4-13,16,20H,3,14-15H2,1-2H3,(H,23,27)(H,24,26)/t16-,20-/m0/s1
InChIKeyBEWFEYMLWIVDRN-JXFKEZNVSA-N
XLogP2.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 51648070
benzyl 2-[[(2S,3S)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 7613315
benzyl 2-benzamidoacetate;ethane
CID 142836612
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119528058
benzyl 3,4-dimethylhexanoate
CID 123356915
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119548107
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 30785525
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 120507870
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate (CID 7613309) is benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate is CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate?
The InChIKey is BEWFEYMLWIVDRN-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-16(2)20(24-21(26)18-12-8-5-9-13-18)22(27)23-14-19(25)28-15-17-10-6-4-7-11-17/h4-13,16,20H,3,14-15H2,1-2H3,(H,23,27)(H,24,26)/t16-,20-/m0/s1.
What are the key properties of benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate?
benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate has a molecular weight of 382.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 7613309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).