benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate

C19H22N2O3 — CID 163677412

IUPACbenzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate
SMILESNC(=O)C(CCC(=O)OCc1ccccc1)CNc1ccccc1
InChIInChI=1S/C19H22N2O3/c20-19(23)16(13-21-17-9-5-2-6-10-17)11-12-18(22)24-14-15-7-3-1-4-8-15/h1-10,16,21H,11-14H2,(H2,20,23)
InChIKeyJHWRCKCQVXNJPJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.72
Rot. Bonds9

About benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate

benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate (PubChem CID 163677412) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate
PubChem CID163677412
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namebenzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate
SMILESNC(=O)C(CCC(=O)OCc1ccccc1)CNc1ccccc1
InChIInChI=1S/C19H22N2O3/c20-19(23)16(13-21-17-9-5-2-6-10-17)11-12-18(22)24-14-15-7-3-1-4-8-15/h1-10,16,21H,11-14H2,(H2,20,23)
InChIKeyJHWRCKCQVXNJPJ-UHFFFAOYSA-N
XLogP2.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate
CID 158511870
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-fluoropentanoate
CID 162416936
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
CID 173397882
CID 173397882
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate?
The IUPAC name of benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate (CID 163677412) is benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate.
What is the SMILES notation for benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate?
The canonical SMILES for benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate is NC(=O)C(CCC(=O)OCc1ccccc1)CNc1ccccc1.
What is the InChIKey of benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate?
The InChIKey is JHWRCKCQVXNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c20-19(23)16(13-21-17-9-5-2-6-10-17)11-12-18(22)24-14-15-7-3-1-4-8-15/h1-10,16,21H,11-14H2,(H2,20,23).
What are the key properties of benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate?
benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate has a molecular weight of 326.40 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate is sourced from PubChem (CID 163677412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).