tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate

C23H41NO4S — CID 91694302

IUPACtetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
SMILESC#CCOC(=O)NC(CCSC)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C23H41NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-27-22(25)21(17-20-29-3)24-23(26)28-18-5-2/h2,21H,4,6-20H2,1,3H3,(H,24,26)
InChIKeyCNPAVKDVCUWGDH-UHFFFAOYSA-N
MW427.65 g/mol
LogP5.71
Rot. Bonds19

About tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate

tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate (PubChem CID 91694302) has the molecular formula C23H41NO4S and a molecular weight of 427.65 g/mol. Its IUPAC name is tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
PubChem CID91694302
Molecular FormulaC23H41NO4S
Molecular Weight427.65 g/mol
Exact Mass427.28
IUPAC Nametetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
SMILESC#CCOC(=O)NC(CCSC)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C23H41NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-27-22(25)21(17-20-29-3)24-23(26)28-18-5-2/h2,21H,4,6-20H2,1,3H3,(H,24,26)
InChIKeyCNPAVKDVCUWGDH-UHFFFAOYSA-N
XLogP5.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
prop-2-ynyl 2-[2-(prop-2-ynoxycarbonylamino)hexanoylamino]hexanoate
CID 91724813
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate?
The IUPAC name of tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate (CID 91694302) is tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate.
What is the SMILES notation for tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate?
The canonical SMILES for tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate is C#CCOC(=O)NC(CCSC)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate?
The InChIKey is CNPAVKDVCUWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-27-22(25)21(17-20-29-3)24-23(26)28-18-5-2/h2,21H,4,6-20H2,1,3H3,(H,24,26).
What are the key properties of tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate?
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate has a molecular weight of 427.65 g/mol, XLogP of 5.71, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate is sourced from PubChem (CID 91694302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).