3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid

C14H18ClNO3 — CID 82224338

IUPAC3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-16(10-9-14(18)19)13(17)4-2-3-11-5-7-12(15)8-6-11/h5-8H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyGMBPRPMLGSAQAP-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.60
Rot. Bonds7

About 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid

3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid (PubChem CID 82224338) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
PubChem CID82224338
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-16(10-9-14(18)19)13(17)4-2-3-11-5-7-12(15)8-6-11/h5-8H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyGMBPRPMLGSAQAP-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
2-[4-(4-chlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205856
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768
N-(2-chloroethyl)-N-methyl-4-phenylbutanamide
CID 63391707
5-[2-(4-chlorophenyl)ethyl-methylamino]pentanoic acid
CID 115219153
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
4-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 56906564
N-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)-N-methylbutanamide
CID 55772482
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
CID 119362317

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid (CID 82224338) is 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCCc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid?
The InChIKey is GMBPRPMLGSAQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-16(10-9-14(18)19)13(17)4-2-3-11-5-7-12(15)8-6-11/h5-8H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid?
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 82224338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).