ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C23H41N3O4S — CID 58650464

IUPACethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCSCN1C)C(C)(C)C
InChIInChI=1S/C23H41N3O4S/c1-10-30-22(29)16(4)13-18(15(2)3)26(9)21(28)19(23(5,6)7)24-20(27)17-11-12-31-14-25(17)8/h13,15,17-19H,10-12,14H2,1-9H3,(H,24,27)/b16-13+/t17?,18-,19-/m1/s1
InChIKeyNOXJVBVAHPSWFF-ZEHMCMSWSA-N
MW455.67 g/mol
LogP2.90
Rot. Bonds8

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58650464) has the molecular formula C23H41N3O4S and a molecular weight of 455.67 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58650464
Molecular FormulaC23H41N3O4S
Molecular Weight455.67 g/mol
Exact Mass455.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCSCN1C)C(C)(C)C
InChIInChI=1S/C23H41N3O4S/c1-10-30-22(29)16(4)13-18(15(2)3)26(9)21(28)19(23(5,6)7)24-20(27)17-11-12-31-14-25(17)8/h13,15,17-19H,10-12,14H2,1-9H3,(H,24,27)/b16-13+/t17?,18-,19-/m1/s1
InChIKeyNOXJVBVAHPSWFF-ZEHMCMSWSA-N
XLogP2.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 58650464) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCSCN1C)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is NOXJVBVAHPSWFF-ZEHMCMSWSA-N. The full InChI is InChI=1S/C23H41N3O4S/c1-10-30-22(29)16(4)13-18(15(2)3)26(9)21(28)19(23(5,6)7)24-20(27)17-11-12-31-14-25(17)8/h13,15,17-19H,10-12,14H2,1-9H3,(H,24,27)/b16-13+/t17?,18-,19-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 455.67 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58650464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).