2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C19H28ClN3O3 — CID 122026726

IUPAC2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(Cc2cccc(Cl)c2)C(C)C)C1
InChIInChI=1S/C19H28ClN3O3/c1-4-22(12-18(24)25)17-9-16(10-17)21-19(26)23(13(2)3)11-14-6-5-7-15(20)8-14/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyNLGDABVQFQQRSN-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.20
Rot. Bonds8

About 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122026726) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122026726
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(Cc2cccc(Cl)c2)C(C)C)C1
InChIInChI=1S/C19H28ClN3O3/c1-4-22(12-18(24)25)17-9-16(10-17)21-19(26)23(13(2)3)11-14-6-5-7-15(20)8-14/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyNLGDABVQFQQRSN-UHFFFAOYSA-N
XLogP3.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027008
2-[[3-[[benzyl(propyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027054
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027043
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122014573
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 61417134
2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027034
2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026881
N-[(3-chlorophenyl)methyl]-2-(cyclopropylamino)-N-propan-2-ylacetamide
CID 54871076
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
1-[(3-aminophenyl)methyl]-3-cyclopropyl-1-propan-2-ylurea
CID 62700032
2-[ethyl-[3-[(2-methyl-3-phenylpropyl)amino]cyclobutyl]amino]acetic acid
CID 122042670

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122026726) is 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N(Cc2cccc(Cl)c2)C(C)C)C1.
What is the InChIKey of 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is NLGDABVQFQQRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-4-22(12-18(24)25)17-9-16(10-17)21-19(26)23(13(2)3)11-14-6-5-7-15(20)8-14/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 381.90 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122026726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).