3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C14H25NO6 — CID 141203923

IUPAC3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)O
InChIInChI=1S/C14H25NO6/c1-6-20-12(18)7-8-15(10(2)9-11(16)17)13(19)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyPQRSUNGDABHNSM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.04
Rot. Bonds7

About 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 141203923) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID141203923
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)O
InChIInChI=1S/C14H25NO6/c1-6-20-12(18)7-8-15(10(2)9-11(16)17)13(19)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyPQRSUNGDABHNSM-UHFFFAOYSA-N
XLogP2.04
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[(Tert-butoxy)carbonyl](2-carboxyethyl)amino}propanoic acid
CID 15666718
2-(4-((Tert-butoxy)carbonyl)morpholin-3-yl)acetic acid
CID 22487663
3-{[(Tert-butoxy)carbonyl](methyl)amino}butanoic acid
CID 19097327
3-(((Tert-butoxy)carbonyl)(propan-2-yl)amino)propanoic acid
CID 15408230
3-{[(Tert-butoxy)carbonyl](2-hydroxyethyl)amino}propanoicacid
CID 22346961
(3R)-3-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 22845904
(S)-N-Boc-3-morpholineacetic acid
CID 25419095
(3R)-4-((1,1-Dimethylethoxy)carbonyl)-3-morpholineacetic acid
CID 11459223
3-{[(Tert-butoxy)carbonyl](methyl)amino}-4,4-difluorobutanoic acid
CID 105509933
(3S)-3-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 129384174
2-{4-[(Tert-butoxy)carbonyl]-6,6-dimethylmorpholin-3-yl}aceticacid
CID 155820057
(3S)-3-{[(tert-butoxy)carbonyl](methyl)amino}pentanoic acid
CID 167726918

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 141203923) is 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)O.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is PQRSUNGDABHNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-6-20-12(18)7-8-15(10(2)9-11(16)17)13(19)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 141203923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).