2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid

C18H25NO5 — CID 120580964

IUPAC2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-4-11-24-15-7-5-14(6-8-15)16(20)9-10-17(21)19(13(2)3)12-18(22)23/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)
InChIKeySRVFMPXLHAOWBS-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.76
Rot. Bonds10

About 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid

2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid (PubChem CID 120580964) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid
PubChem CID120580964
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-4-11-24-15-7-5-14(6-8-15)16(20)9-10-17(21)19(13(2)3)12-18(22)23/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)
InChIKeySRVFMPXLHAOWBS-UHFFFAOYSA-N
XLogP2.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-ethoxyphenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198001
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid
CID 119954527
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-[methyl-(4-propoxybenzoyl)amino]acetic acid
CID 43239761
4-oxo-N-[2-oxo-2-(propylamino)ethyl]-4-(4-propoxyphenyl)-N-propylbutanamide
CID 55861980
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205

Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid (CID 120580964) is 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid is CCCOc1ccc(C(=O)CCC(=O)N(CC(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid?
The InChIKey is SRVFMPXLHAOWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-11-24-15-7-5-14(6-8-15)16(20)9-10-17(21)19(13(2)3)12-18(22)23/h5-8,13H,4,9-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid?
2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).