ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate

C16H28N2O4 — CID 102211115

IUPACethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate
SMILESC=C(C)C[C@](C)(NC(C)=O)C(=O)N[C@H](C(=O)OCC)C(C)C
InChIInChI=1S/C16H28N2O4/c1-8-22-14(20)13(11(4)5)17-15(21)16(7,9-10(2)3)18-12(6)19/h11,13H,2,8-9H2,1,3-7H3,(H,17,21)(H,18,19)/t13-,16-/m0/s1
InChIKeyYVFASNNMNGHGKS-BBRMVZONSA-N
MW312.41 g/mol
LogP1.55
Rot. Bonds8

About ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate (PubChem CID 102211115) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate
PubChem CID102211115
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate
SMILESC=C(C)C[C@](C)(NC(C)=O)C(=O)N[C@H](C(=O)OCC)C(C)C
InChIInChI=1S/C16H28N2O4/c1-8-22-14(20)13(11(4)5)17-15(21)16(7,9-10(2)3)18-12(6)19/h11,13H,2,8-9H2,1,3-7H3,(H,17,21)(H,18,19)/t13-,16-/m0/s1
InChIKeyYVFASNNMNGHGKS-BBRMVZONSA-N
XLogP1.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate (CID 102211115) is ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate is C=C(C)C[C@](C)(NC(C)=O)C(=O)N[C@H](C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate?
The InChIKey is YVFASNNMNGHGKS-BBRMVZONSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-8-22-14(20)13(11(4)5)17-15(21)16(7,9-10(2)3)18-12(6)19/h11,13H,2,8-9H2,1,3-7H3,(H,17,21)(H,18,19)/t13-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate has a molecular weight of 312.41 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-acetamido-2,4-dimethylpent-4-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 102211115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).