methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate

C14H25NO4S — CID 126677633

IUPACmethyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(=O)OC
InChIInChI=1S/C14H25NO4S/c1-3-4-8-12(14(18)19-2)15-13(17)10-11(16)7-5-6-9-20/h5,7,11-12,16,20H,3-4,6,8-10H2,1-2H3,(H,15,17)/b7-5+/t11?,12-/m0/s1
InChIKeyCNDSGXHFMSVOTK-NNBBPNBPSA-N
MW303.42 g/mol
LogP1.46
Rot. Bonds10

About methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate

methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate (PubChem CID 126677633) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate
PubChem CID126677633
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Namemethyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(=O)OC
InChIInChI=1S/C14H25NO4S/c1-3-4-8-12(14(18)19-2)15-13(17)10-11(16)7-5-6-9-20/h5,7,11-12,16,20H,3-4,6,8-10H2,1-2H3,(H,15,17)/b7-5+/t11?,12-/m0/s1
InChIKeyCNDSGXHFMSVOTK-NNBBPNBPSA-N
XLogP1.46
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate (CID 126677633) is methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate is CCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate?
The InChIKey is CNDSGXHFMSVOTK-NNBBPNBPSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-3-4-8-12(14(18)19-2)15-13(17)10-11(16)7-5-6-9-20/h5,7,11-12,16,20H,3-4,6,8-10H2,1-2H3,(H,15,17)/b7-5+/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate?
methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate has a molecular weight of 303.42 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate is sourced from PubChem (CID 126677633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).