2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C18H30N4O3S — CID 108846696

IUPAC2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N1C(C)(C)CC(N)CC1(C)C)C(=O)O
InChIInChI=1S/C18H30N4O3S/c1-17(2)8-13(20)9-18(3,4)22(17)11-12(10-19)15(23)21-14(16(24)25)6-7-26-5/h11,13-14H,6-9,20H2,1-5H3,(H,21,23)(H,24,25)/b12-11-
InChIKeyNQQQIQLZGDFUKT-QXMHVHEDSA-N
MW382.53 g/mol
LogP1.70
Rot. Bonds7

About 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846696) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846696
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N1C(C)(C)CC(N)CC1(C)C)C(=O)O
InChIInChI=1S/C18H30N4O3S/c1-17(2)8-13(20)9-18(3,4)22(17)11-12(10-19)15(23)21-14(16(24)25)6-7-26-5/h11,13-14H,6-9,20H2,1-5H3,(H,21,23)(H,24,25)/b12-11-
InChIKeyNQQQIQLZGDFUKT-QXMHVHEDSA-N
XLogP1.70
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846765
2-[[(Z)-2-cyano-3-(4-methoxycarbonylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846895
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817705
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846809
2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846665
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815481
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816214
2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846897
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846696) is 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\N1C(C)(C)CC(N)CC1(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NQQQIQLZGDFUKT-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-17(2)8-13(20)9-18(3,4)22(17)11-12(10-19)15(23)21-14(16(24)25)6-7-26-5/h11,13-14H,6-9,20H2,1-5H3,(H,21,23)(H,24,25)/b12-11-.
What are the key properties of 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 382.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).