(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate

C11H22N2O4 — CID 162038490

IUPAC(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate
SMILESCC(C)(C)OC(=O)CC=CN.C[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO2.C3H7NO2/c1-8(2,3)11-7(10)5-4-6-9;1-2(4)3(5)6/h4,6H,5,9H2,1-3H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyYWYPDPKQEFBLJD-WNQIDUERSA-N
MW246.31 g/mol
LogP0.61
Rot. Bonds3

About (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate

(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate (PubChem CID 162038490) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate
PubChem CID162038490
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate
SMILESCC(C)(C)OC(=O)CC=CN.C[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO2.C3H7NO2/c1-8(2,3)11-7(10)5-4-6-9;1-2(4)3(5)6/h4,6H,5,9H2,1-3H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyYWYPDPKQEFBLJD-WNQIDUERSA-N
XLogP0.61
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl hex-3-enoate
CID 147801366
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
tert-butyl 3,3-diaminopropanoate
CID 57031897
(2S)-2-aminopropanoic acid;tert-butyl formate;ethane
CID 143475350
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2R)-2-aminopropanoic acid
CID 18611140
(2S)-2-aminopropanoic acid
CID 18446182
(2R)-2-aminopropanoic acid;5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-aminopent-2-enedioate
CID 160585494
(2S)-2-aminopropanoic acid
CID 5950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate?
The IUPAC name of (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate (CID 162038490) is (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate.
What is the SMILES notation for (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate?
The canonical SMILES for (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate is CC(C)(C)OC(=O)CC=CN.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate?
The InChIKey is YWYPDPKQEFBLJD-WNQIDUERSA-N. The full InChI is InChI=1S/C8H15NO2.C3H7NO2/c1-8(2,3)11-7(10)5-4-6-9;1-2(4)3(5)6/h4,6H,5,9H2,1-3H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate?
(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate has a molecular weight of 246.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate is sourced from PubChem (CID 162038490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).