3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid

C18H27ClN2O3 — CID 75445735

IUPAC3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCCN(CC(=O)NC(C)(C)C(C)(C)C(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O3/c1-6-21(11-13-7-9-14(19)10-8-13)12-15(22)20-18(4,5)17(2,3)16(23)24/h7-10H,6,11-12H2,1-5H3,(H,20,22)(H,23,24)
InChIKeyGHUIKQKVNNCKPV-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.17
Rot. Bonds8

About 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid

3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 75445735) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID75445735
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCCN(CC(=O)NC(C)(C)C(C)(C)C(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O3/c1-6-21(11-13-7-9-14(19)10-8-13)12-15(22)20-18(4,5)17(2,3)16(23)24/h7-10H,6,11-12H2,1-5H3,(H,20,22)(H,23,24)
InChIKeyGHUIKQKVNNCKPV-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid with MolForge

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Related Compounds

2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 8796001
N-tert-butyl-2-[(3-chlorophenyl)methyl-ethylamino]acetamide
CID 78791266
2-[(4-chlorophenyl)methyl-ethylamino]-N-(1-methylpyrazol-3-yl)acetamide
CID 56786499
1-[(4-chlorophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78962077
3-[[2-(3-chlorophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261502
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methyl-ethylamino]acetate
CID 95347808
2-[(4-bromophenyl)methyl-ethylamino]-N-ethylacetamide
CID 54939808
N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-ethylpropanediamide
CID 108946690
N-benzyl-2-[(3-chlorophenyl)methyl-ethylamino]acetamide
CID 52682333
2-[benzyl(ethyl)amino]-N-(2-methylsulfonylphenyl)acetamide
CID 8564163
2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide
CID 43383866
N-tert-butyl-2-[(3,5-dichloro-2-pyridinyl)methyl-ethylamino]acetamide
CID 84597413

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid (CID 75445735) is 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid is CCN(CC(=O)NC(C)(C)C(C)(C)C(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is GHUIKQKVNNCKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-6-21(11-13-7-9-14(19)10-8-13)12-15(22)20-18(4,5)17(2,3)16(23)24/h7-10H,6,11-12H2,1-5H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 354.88 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methyl-ethylamino]acetyl]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 75445735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).