methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate

C17H30N2O4 — CID 89293044

IUPACmethyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(C=O)CC[C@](C)(NC(C)=O)[C@@H](C)CC
InChIInChI=1S/C17H30N2O4/c1-7-9-15(16(22)23-6)19(12-20)11-10-17(5,13(3)8-2)18-14(4)21/h7,12-13,15H,1,8-11H2,2-6H3,(H,18,21)/t13-,15-,17-/m0/s1
InChIKeyPATWLPGTEDMYOL-QRTARXTBSA-N
MW326.44 g/mol
LogP1.89
Rot. Bonds11

About methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate

methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate (PubChem CID 89293044) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate
PubChem CID89293044
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Namemethyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(C=O)CC[C@](C)(NC(C)=O)[C@@H](C)CC
InChIInChI=1S/C17H30N2O4/c1-7-9-15(16(22)23-6)19(12-20)11-10-17(5,13(3)8-2)18-14(4)21/h7,12-13,15H,1,8-11H2,2-6H3,(H,18,21)/t13-,15-,17-/m0/s1
InChIKeyPATWLPGTEDMYOL-QRTARXTBSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate (CID 89293044) is methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate is C=CC[C@@H](C(=O)OC)N(C=O)CC[C@](C)(NC(C)=O)[C@@H](C)CC.
What is the InChIKey of methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate?
The InChIKey is PATWLPGTEDMYOL-QRTARXTBSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-7-9-15(16(22)23-6)19(12-20)11-10-17(5,13(3)8-2)18-14(4)21/h7,12-13,15H,1,8-11H2,2-6H3,(H,18,21)/t13-,15-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate?
methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate has a molecular weight of 326.44 g/mol, XLogP of 1.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S,4S)-3-acetamido-3,4-dimethylhexyl]-formylamino]pent-4-enoate is sourced from PubChem (CID 89293044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).