tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate

C21H33N3O4 — CID 108921680

IUPACtert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
SMILESCc1ccccc1CCC(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-16-8-5-6-9-17(16)10-11-18(25)22-13-7-14-23-19(26)12-15-24-20(27)28-21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyQSLBAVHCQGOYLF-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.46
Rot. Bonds10

About tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921680) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921680
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
SMILESCc1ccccc1CCC(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-16-8-5-6-9-17(16)10-11-18(25)22-13-7-14-23-19(26)12-15-24-20(27)28-21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyQSLBAVHCQGOYLF-UHFFFAOYSA-N
XLogP2.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.46
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

tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
N-(3-iodopropyl)-3-(2-methylphenyl)propanamide
CID 114504156
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
CID 108924383
tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate (CID 108921680) is tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate is Cc1ccccc1CCC(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is QSLBAVHCQGOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-16-8-5-6-9-17(16)10-11-18(25)22-13-7-14-23-19(26)12-15-24-20(27)28-21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).