3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid

C14H18ClNO3 — CID 55123907

IUPAC3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1ccccc1Cl)C(C)CC(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-16(10(2)8-14(18)19)13(17)9-11-6-4-5-7-12(11)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyXFJIGVWSDQRART-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.59
Rot. Bonds6

About 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid

3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid (PubChem CID 55123907) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
PubChem CID55123907
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1ccccc1Cl)C(C)CC(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-16(10(2)8-14(18)19)13(17)9-11-6-4-5-7-12(11)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyXFJIGVWSDQRART-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-N-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]acetamide
CID 95625333
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid
CID 62822279
4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60825695
2-[benzyl-[2-(2-chlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132656010
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
3-[ethyl-[2-(3-fluorophenyl)acetyl]amino]butanoic acid
CID 62821222
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697908
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 62822072
3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid
CID 63323741

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid (CID 55123907) is 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid is CCN(C(=O)Cc1ccccc1Cl)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid?
The InChIKey is XFJIGVWSDQRART-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-16(10(2)8-14(18)19)13(17)9-11-6-4-5-7-12(11)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid?
3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid is sourced from PubChem (CID 55123907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).