ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate

C21H38N2O5 — CID 10873025

IUPACethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H38N2O5/c1-11-27-18(25)14(4)12-15(13(2)3)22-17(24)16(20(5,6)7)23-19(26)28-21(8,9)10/h12-13,15-16H,11H2,1-10H3,(H,22,24)(H,23,26)/b14-12+/t15-,16-/m1/s1
InChIKeyPBQONGXOWMLMLU-XRZYUTHKSA-N
MW398.54 g/mol
LogP3.58
Rot. Bonds7

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate (PubChem CID 10873025) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate
PubChem CID10873025
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H38N2O5/c1-11-27-18(25)14(4)12-15(13(2)3)22-17(24)16(20(5,6)7)23-19(26)28-21(8,9)10/h12-13,15-16H,11H2,1-10H3,(H,22,24)(H,23,26)/b14-12+/t15-,16-/m1/s1
InChIKeyPBQONGXOWMLMLU-XRZYUTHKSA-N
XLogP3.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.58
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 ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate (CID 10873025) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate?
The InChIKey is PBQONGXOWMLMLU-XRZYUTHKSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-11-27-18(25)14(4)12-15(13(2)3)22-17(24)16(20(5,6)7)23-19(26)28-21(8,9)10/h12-13,15-16H,11H2,1-10H3,(H,22,24)(H,23,26)/b14-12+/t15-,16-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate has a molecular weight of 398.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 10873025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).