3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C18H25NO4 — CID 11484013

IUPAC3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)=CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H25NO4/c1-13(2)10-11-22-17(20)16(14(3)4)19-18(21)23-12-15-8-6-5-7-9-15/h5-10,14,16H,11-12H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyBNZSJALIECFNJO-INIZCTEOSA-N
MW319.40 g/mol
LogP3.45
Rot. Bonds7

About 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11484013) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID11484013
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)=CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H25NO4/c1-13(2)10-11-22-17(20)16(14(3)4)19-18(21)23-12-15-8-6-5-7-9-15/h5-10,14,16H,11-12H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyBNZSJALIECFNJO-INIZCTEOSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 11484013) is 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)=CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is BNZSJALIECFNJO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(2)10-11-22-17(20)16(14(3)4)19-18(21)23-12-15-8-6-5-7-9-15/h5-10,14,16H,11-12H2,1-4H3,(H,19,21)/t16-/m0/s1.
What are the key properties of 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 319.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11484013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).