S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate

C16H31NO3S — CID 142008984

IUPACS-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
SMILESCCCCCCC(=O)NCCSC(=O)[C@@H](C)C(O)CCC
InChIInChI=1S/C16H31NO3S/c1-4-6-7-8-10-15(19)17-11-12-21-16(20)13(3)14(18)9-5-2/h13-14,18H,4-12H2,1-3H3,(H,17,19)/t13-,14?/m0/s1
InChIKeyNHUBNHMLEAFEAO-LSLKUGRBSA-N
MW317.50 g/mol
LogP3.13
Rot. Bonds12

About S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate

S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate (PubChem CID 142008984) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate.

Molecular Properties

Compound NameS-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
PubChem CID142008984
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC NameS-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
SMILESCCCCCCC(=O)NCCSC(=O)[C@@H](C)C(O)CCC
InChIInChI=1S/C16H31NO3S/c1-4-6-7-8-10-15(19)17-11-12-21-16(20)13(3)14(18)9-5-2/h13-14,18H,4-12H2,1-3H3,(H,17,19)/t13-,14?/m0/s1
InChIKeyNHUBNHMLEAFEAO-LSLKUGRBSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
CID 18339007
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate
CID 101110011
S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate
CID 101110014
N-(4-bromopentyl)heptanamide
CID 106131403
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
N-(4,4-dihydroxybutyl)decanamide
CID 163472337
N-(3-chlorobutyl)heptanamide
CID 114753993
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-hexyl-6-methylheptanamide
CID 141197249
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate?
The IUPAC name of S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate (CID 142008984) is S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate.
What is the SMILES notation for S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate?
The canonical SMILES for S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate is CCCCCCC(=O)NCCSC(=O)[C@@H](C)C(O)CCC.
What is the InChIKey of S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate?
The InChIKey is NHUBNHMLEAFEAO-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-4-6-7-8-10-15(19)17-11-12-21-16(20)13(3)14(18)9-5-2/h13-14,18H,4-12H2,1-3H3,(H,17,19)/t13-,14?/m0/s1.
What are the key properties of S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate?
S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate has a molecular weight of 317.50 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate is sourced from PubChem (CID 142008984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).