methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate

C14H24N2O5 — CID 162404525

IUPACmethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24N2O5/c1-7-8-10(12(18)20-6)16-11(17)9(2)15-13(19)21-14(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1
InChIKeyWJJWYNAOFZIFPZ-UWVGGRQHSA-N
MW300.36 g/mol
LogP1.13
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate (PubChem CID 162404525) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
PubChem CID162404525
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24N2O5/c1-7-8-10(12(18)20-6)16-11(17)9(2)15-13(19)21-14(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1
InChIKeyWJJWYNAOFZIFPZ-UWVGGRQHSA-N
XLogP1.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate (CID 162404525) is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate is C=CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate?
The InChIKey is WJJWYNAOFZIFPZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-7-8-10(12(18)20-6)16-11(17)9(2)15-13(19)21-14(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate?
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate has a molecular weight of 300.36 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate is sourced from PubChem (CID 162404525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).