3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

C11H20N2O4 — CID 173185703

IUPAC3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(N)=CC(=O)O
InChIInChI=1S/C11H20N2O4/c1-5-8(7(12)6-9(14)15)13-10(16)17-11(2,3)4/h6,8H,5,12H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyLJOXLAWPKBJDPW-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.22
Rot. Bonds4

About 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (PubChem CID 173185703) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
PubChem CID173185703
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(N)=CC(=O)O
InChIInChI=1S/C11H20N2O4/c1-5-8(7(12)6-9(14)15)13-10(16)17-11(2,3)4/h6,8H,5,12H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyLJOXLAWPKBJDPW-UHFFFAOYSA-N
XLogP1.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174709718
CID 162513184
CID 162513184
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
tert-butyl N-(2-methoxypent-1-en-3-yl)carbamate
CID 177029791
tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate
CID 123137244
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The IUPAC name of 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (CID 173185703) is 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.
What is the SMILES notation for 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The canonical SMILES for 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is CCC(NC(=O)OC(C)(C)C)C(N)=CC(=O)O.
What is the InChIKey of 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The InChIKey is LJOXLAWPKBJDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-8(7(12)6-9(14)15)13-10(16)17-11(2,3)4/h6,8H,5,12H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is sourced from PubChem (CID 173185703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).