benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H28ClN3O3 — CID 10938642

IUPACbenzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O3/c1-16(2)13-20(26-22(28)29-15-17-7-4-3-5-8-17)21(27)25-12-11-24-19-10-6-9-18(23)14-19/h3-10,14,16,20,24H,11-13,15H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyDUKPLGVLCQMBIL-FQEVSTJZSA-N
MW417.94 g/mol
LogP4.21
Rot. Bonds10

About benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10938642) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10938642
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Namebenzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O3/c1-16(2)13-20(26-22(28)29-15-17-7-4-3-5-8-17)21(27)25-12-11-24-19-10-6-9-18(23)14-19/h3-10,14,16,20,24H,11-13,15H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyDUKPLGVLCQMBIL-FQEVSTJZSA-N
XLogP4.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.21
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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Related Compounds

Peptide analog 54
CID 71459385
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Thiomyristoyl
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[3-Methyl-1-(2-m-tolylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
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CID 10960298

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10938642) is benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1cccc(Cl)c1.
What is the InChIKey of benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is DUKPLGVLCQMBIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-16(2)13-20(26-22(28)29-15-17-7-4-3-5-8-17)21(27)25-12-11-24-19-10-6-9-18(23)14-19/h3-10,14,16,20,24H,11-13,15H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 417.94 g/mol, XLogP of 4.21, 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-(3-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10938642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).