2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C16H27NO6 — CID 102192049

IUPAC2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=CC(=O)OCCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-7-13(18)21-8-9-22-14(19)12(10-11(2)3)17-15(20)23-16(4,5)6/h7,11-12H,1,8-10H2,2-6H3,(H,17,20)/t12-/m0/s1
InChIKeyAMQUVYOKGWSXGL-LBPRGKRZSA-N
MW329.39 g/mol
LogP2.20
Rot. Bonds8

About 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 102192049) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID102192049
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=CC(=O)OCCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-7-13(18)21-8-9-22-14(19)12(10-11(2)3)17-15(20)23-16(4,5)6/h7,11-12H,1,8-10H2,2-6H3,(H,17,20)/t12-/m0/s1
InChIKeyAMQUVYOKGWSXGL-LBPRGKRZSA-N
XLogP2.20
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 102192049) is 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C=CC(=O)OCCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is AMQUVYOKGWSXGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27NO6/c1-7-13(18)21-8-9-22-14(19)12(10-11(2)3)17-15(20)23-16(4,5)6/h7,11-12H,1,8-10H2,2-6H3,(H,17,20)/t12-/m0/s1.
What are the key properties of 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 329.39 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 102192049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).