(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide

C12H23NO4S — CID 87845920

IUPAC(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide
SMILESCC(=O)NCCS.CC[C@@H](O)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C8H14O3.C4H9NOS/c1-3-7(9)6(2)4-5-8(10)11;1-4(6)5-2-3-7/h4-7,9H,3H2,1-2H3,(H,10,11);7H,2-3H2,1H3,(H,5,6)/b5-4+;/t6-,7+;/m0./s1
InChIKeyPAUZDRNKSCJKOV-MJTNBDCPSA-N
MW277.39 g/mol
LogP1.09
Rot. Bonds6

About (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide

(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide (PubChem CID 87845920) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide
PubChem CID87845920
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide
SMILESCC(=O)NCCS.CC[C@@H](O)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C8H14O3.C4H9NOS/c1-3-7(9)6(2)4-5-8(10)11;1-4(6)5-2-3-7/h4-7,9H,3H2,1-2H3,(H,10,11);7H,2-3H2,1H3,(H,5,6)/b5-4+;/t6-,7+;/m0./s1
InChIKeyPAUZDRNKSCJKOV-MJTNBDCPSA-N
XLogP1.09
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
CID 155068879
CID 155068879
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide
CID 87844216
(E)-4-ethylhex-2-enoic acid;methane
CID 159220679
4-ethylhepta-2,5-dienedioic acid
CID 54361689
benzene;ethane;N-ethylacetamide
CID 90871799
benzene;N-ethylacetamide;propane
CID 123217634
2-methyl-N-(2-sulfanylethyl)propanamide
CID 23374889
(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
(2S)-2-acetamido-N-[(2S)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]propanamide
CID 102305580
N-ethylacetamide;hydrochloride
CID 87177071

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide?
The IUPAC name of (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide (CID 87845920) is (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide?
The canonical SMILES for (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide is CC(=O)NCCS.CC[C@@H](O)[C@@H](C)/C=C/C(=O)O.
What is the InChIKey of (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide?
The InChIKey is PAUZDRNKSCJKOV-MJTNBDCPSA-N. The full InChI is InChI=1S/C8H14O3.C4H9NOS/c1-3-7(9)6(2)4-5-8(10)11;1-4(6)5-2-3-7/h4-7,9H,3H2,1-2H3,(H,10,11);7H,2-3H2,1H3,(H,5,6)/b5-4+;/t6-,7+;/m0./s1.
What are the key properties of (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide?
(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide has a molecular weight of 277.39 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 87845920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).