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

C13H23NO6 — CID 121435026

IUPAC(3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](C)CC(=O)O
InChIInChI=1S/C13H23NO6/c1-9(8-10(15)16)14(7-6-11(17)19-5)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3,(H,15,16)/t9-/m0/s1
InChIKeyCYFKOJUDNVVQII-VIFPVBQESA-N
MW289.33 g/mol
LogP1.65
Rot. Bonds6

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

(3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 121435026) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID121435026
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](C)CC(=O)O
InChIInChI=1S/C13H23NO6/c1-9(8-10(15)16)14(7-6-11(17)19-5)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3,(H,15,16)/t9-/m0/s1
InChIKeyCYFKOJUDNVVQII-VIFPVBQESA-N
XLogP1.65
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid with MolForge

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Related Compounds

3-(Methylamino)propanoic acid, N-BOC protected
CID 2760952
3-{[(Tert-butoxy)carbonyl](2-carboxyethyl)amino}propanoic acid
CID 15666718
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
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)(methyl)amino)-2-methylpropanoic acid
CID 19854541
3-{[(Tert-butoxy)carbonyl](2-hydroxyethyl)amino}propanoicacid
CID 22346961
(3R)-3-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 22845904
(2R)-2-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 58615437
3-{[(Tert-butoxy)carbonyl](methyl)amino}-4,4-difluorobutanoic acid
CID 105509933
(3S)-3-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 129384174
(3S)-3-{[(tert-butoxy)carbonyl](methyl)amino}pentanoic acid
CID 167726918

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 121435026) is (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is COC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is CYFKOJUDNVVQII-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO6/c1-9(8-10(15)16)14(7-6-11(17)19-5)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
(3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 121435026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).