2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid

C18H28N2O4 — CID 46993828

IUPAC2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
SMILESCCCCNC(=O)CN(C)C(C(=O)O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H28N2O4/c1-5-6-11-19-16(21)12-20(4)17(18(22)23)14-7-9-15(10-8-14)24-13(2)3/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFTLMFRYUFZQVBN-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.45
Rot. Bonds10

About 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid

2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid (PubChem CID 46993828) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
PubChem CID46993828
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
SMILESCCCCNC(=O)CN(C)C(C(=O)O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H28N2O4/c1-5-6-11-19-16(21)12-20(4)17(18(22)23)14-7-9-15(10-8-14)24-13(2)3/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFTLMFRYUFZQVBN-UHFFFAOYSA-N
XLogP2.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid
CID 84748524
N-[(pentanoylamino)-(4-propan-2-yloxyphenyl)methyl]pentanamide
CID 18839396
ethyl 2-(dimethylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 116914253
2-(4-propan-2-yloxyphenyl)-2-(propylamino)acetic acid
CID 54932626
2-[[2-(2-butoxyethylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912838
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
3-[[(3R)-4-methyl-3-(4-propan-2-yloxyphenyl)pentanoyl]amino]propyl-dipropylazanium
CID 7619078
N-butyl-2-[4-(1-hydroxyethyl)phenoxy]acetamide
CID 54956588
N-butyl-2-[4-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78931016
2-(butylamino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 54815317
2-(butylamino)-1-(4-propan-2-yloxyphenyl)propan-1-ol
CID 82314177

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid?
The IUPAC name of 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid (CID 46993828) is 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid.
What is the SMILES notation for 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid?
The canonical SMILES for 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid is CCCCNC(=O)CN(C)C(C(=O)O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid?
The InChIKey is FTLMFRYUFZQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-5-6-11-19-16(21)12-20(4)17(18(22)23)14-7-9-15(10-8-14)24-13(2)3/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid?
2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid has a molecular weight of 336.43 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 46993828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).