4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid

C20H30N2O4 — CID 119357141

IUPAC4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)15-8-6-14(7-9-15)18(26)21-13-11-16(23)22-20(4,5)12-10-17(24)25/h6-9H,10-13H2,1-5H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyGIBUPIYMQBPBQX-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.86
Rot. Bonds8

About 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid

4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 119357141) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid
PubChem CID119357141
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)15-8-6-14(7-9-15)18(26)21-13-11-16(23)22-20(4,5)12-10-17(24)25/h6-9H,10-13H2,1-5H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyGIBUPIYMQBPBQX-UHFFFAOYSA-N
XLogP2.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(4-fluorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357551
4-tert-butyl-N-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]benzamide
CID 110878328
4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid
CID 119204694
N-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]benzamide
CID 43391483
4-[3-(1H-indazole-3-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 119357288
N-[3-(tert-butylamino)-3-oxopropyl]-4-fluorobenzamide
CID 47365751
4-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]pentanoic acid
CID 119204659
4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548
4-[3-(ethylamino)propanoylamino]-4-methylpentanoic acid
CID 62836158
4-tert-butyl-N-[3-oxo-3-(pentan-2-ylamino)propyl]benzamide
CID 18166332
4-tert-butyl-N-[3-(3-methoxypropylamino)-3-oxopropyl]benzamide
CID 4062495
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid (CID 119357141) is 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is GIBUPIYMQBPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-19(2,3)15-8-6-14(7-9-15)18(26)21-13-11-16(23)22-20(4,5)12-10-17(24)25/h6-9H,10-13H2,1-5H3,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid?
4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119357141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).