dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate

C21H36N2O6 — CID 10501837

IUPACdimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate
SMILESC=CC(=O)NCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC)C(=O)OC
InChIInChI=1S/C21H36N2O6/c1-4-18(24)22-16-12-10-8-6-5-7-9-11-13-19(25)23-17(21(27)29-3)14-15-20(26)28-2/h4,17H,1,5-16H2,2-3H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyGXNLGHLKWPWQEX-KRWDZBQOSA-N
MW412.53 g/mol
LogP2.41
Rot. Bonds17

About dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate

dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate (PubChem CID 10501837) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate
PubChem CID10501837
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Namedimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate
SMILESC=CC(=O)NCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC)C(=O)OC
InChIInChI=1S/C21H36N2O6/c1-4-18(24)22-16-12-10-8-6-5-7-9-11-13-19(25)23-17(21(27)29-3)14-15-20(26)28-2/h4,17H,1,5-16H2,2-3H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyGXNLGHLKWPWQEX-KRWDZBQOSA-N
XLogP2.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate 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

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
N-(1-hydroxyethyl)-6-(prop-2-enoylamino)hexanamide
CID 174411041
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
2-(6-aminohexanoylamino)-5-methoxy-5-oxopentanoic acid
CID 82787226
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate (CID 10501837) is dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate is C=CC(=O)NCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate?
The InChIKey is GXNLGHLKWPWQEX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H36N2O6/c1-4-18(24)22-16-12-10-8-6-5-7-9-11-13-19(25)23-17(21(27)29-3)14-15-20(26)28-2/h4,17H,1,5-16H2,2-3H3,(H,22,24)(H,23,25)/t17-/m0/s1.
What are the key properties of dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate?
dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate has a molecular weight of 412.53 g/mol, XLogP of 2.41, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate is sourced from PubChem (CID 10501837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).