benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate

C22H29N3O3 — CID 11025400

IUPACbenzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccccc1
InChIInChI=1S/C22H29N3O3/c1-17(2)15-20(25-22(27)28-16-18-9-5-3-6-10-18)21(26)24-14-13-23-19-11-7-4-8-12-19/h3-12,17,20,23H,13-16H2,1-2H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyRWMKRRWVTVTCDO-FQEVSTJZSA-N
MW383.49 g/mol
LogP3.56
Rot. Bonds10

About benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11025400) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11025400
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namebenzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccccc1
InChIInChI=1S/C22H29N3O3/c1-17(2)15-20(25-22(27)28-16-18-9-5-3-6-10-18)21(26)24-14-13-23-19-11-7-4-8-12-19/h3-12,17,20,23H,13-16H2,1-2H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyRWMKRRWVTVTCDO-FQEVSTJZSA-N
XLogP3.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 11025400) is benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is RWMKRRWVTVTCDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-17(2)15-20(25-22(27)28-16-18-9-5-3-6-10-18)21(26)24-14-13-23-19-11-7-4-8-12-19/h3-12,17,20,23H,13-16H2,1-2H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 383.49 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(2-anilinoethylamino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11025400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).