4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid

C15H25NO8 — CID 145092720

IUPAC4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid
SMILESCC(C)OC(=O)OC(C)OC(=O)C(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C15H25NO8/c1-9(2)22-15(21)24-11(4)23-14(20)10(3)7-8-16-12(17)5-6-13(18)19/h9-11H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyNLEBJMVEIRTLNW-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.44
Rot. Bonds10

About 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid

4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid (PubChem CID 145092720) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid
PubChem CID145092720
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid
SMILESCC(C)OC(=O)OC(C)OC(=O)C(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C15H25NO8/c1-9(2)22-15(21)24-11(4)23-14(20)10(3)7-8-16-12(17)5-6-13(18)19/h9-11H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyNLEBJMVEIRTLNW-UHFFFAOYSA-N
XLogP1.44
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid
CID 145092723
3-(5-aminohexanoylamino)propanoic acid
CID 82851454
1-carboxyoxyethyl 2-methylpentanoate
CID 153400834
5-(4-hydroxypentylamino)-5-oxopentanoic acid
CID 106120356
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid
CID 142741187
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
CID 157474298
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
5-[(5-amino-4-methylpentanoyl)amino]pentanoic acid
CID 82689538
4-[(3-ethoxy-3-methylbutyl)amino]-4-oxobutanoic acid
CID 121263526

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid (CID 145092720) is 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid is CC(C)OC(=O)OC(C)OC(=O)C(C)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid?
The InChIKey is NLEBJMVEIRTLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO8/c1-9(2)22-15(21)24-11(4)23-14(20)10(3)7-8-16-12(17)5-6-13(18)19/h9-11H,5-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid?
4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid has a molecular weight of 347.36 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145092720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).