2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid

C15H20ClNO4 — CID 120702084

IUPAC2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(C)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-10(8-11-4-3-5-12(16)9-11)14(18)17-13(15(19)20)6-7-21-2/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQRMXCSAKQTXKIC-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.12
Rot. Bonds8

About 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid

2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid (PubChem CID 120702084) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
PubChem CID120702084
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(C)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-10(8-11-4-3-5-12(16)9-11)14(18)17-13(15(19)20)6-7-21-2/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQRMXCSAKQTXKIC-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
CID 62480716
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]-4-methoxybutanamide
CID 62473376
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid
CID 120702240
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
CID 66057400
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537
4-methoxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 62480410
4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
CID 62478750
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid (CID 120702084) is 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)C(C)Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
The InChIKey is QRMXCSAKQTXKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-10(8-11-4-3-5-12(16)9-11)14(18)17-13(15(19)20)6-7-21-2/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.12, 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)-2-methylpropanoyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).