methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate

C15H26N2O5 — CID 88760112

IUPACmethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-9(2)8-11(17-14(20)22-15(4,5)6)12(18)16-10(3)13(19)21-7/h9,11H,3,8H2,1-2,4-7H3,(H,16,18)(H,17,20)/t11-/m0/s1
InChIKeyUFXWOIDAHQSWBD-NSHDSACASA-N
MW314.38 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate

methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate (PubChem CID 88760112) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate
PubChem CID88760112
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-9(2)8-11(17-14(20)22-15(4,5)6)12(18)16-10(3)13(19)21-7/h9,11H,3,8H2,1-2,4-7H3,(H,16,18)(H,17,20)/t11-/m0/s1
InChIKeyUFXWOIDAHQSWBD-NSHDSACASA-N
XLogP1.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate (CID 88760112) is methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate is C=C(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate?
The InChIKey is UFXWOIDAHQSWBD-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N2O5/c1-9(2)8-11(17-14(20)22-15(4,5)6)12(18)16-10(3)13(19)21-7/h9,11H,3,8H2,1-2,4-7H3,(H,16,18)(H,17,20)/t11-/m0/s1.
What are the key properties of methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate?
methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate is sourced from PubChem (CID 88760112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).