2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C17H29N3O3S — CID 108846783

IUPAC2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C)C(=O)O
InChIInChI=1S/C17H29N3O3S/c1-12(2)9-20(10-13(3)4)11-14(8-18)16(21)19-15(17(22)23)6-7-24-5/h11-13,15H,6-7,9-10H2,1-5H3,(H,19,21)(H,22,23)/b14-11-
InChIKeyPWDSXMUXFHATAK-KAMYIIQDSA-N
MW355.50 g/mol
LogP2.33
Rot. Bonds11

About 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846783) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846783
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C)C(=O)O
InChIInChI=1S/C17H29N3O3S/c1-12(2)9-20(10-13(3)4)11-14(8-18)16(21)19-15(17(22)23)6-7-24-5/h11-13,15H,6-7,9-10H2,1-5H3,(H,19,21)(H,22,23)/b14-11-
InChIKeyPWDSXMUXFHATAK-KAMYIIQDSA-N
XLogP2.33
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846765
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
CID 108840497
(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837886
2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846696
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846732
2-[[(Z)-2-cyano-3-(4-methoxycarbonylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846895
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846549

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846783) is 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PWDSXMUXFHATAK-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-12(2)9-20(10-13(3)4)11-14(8-18)16(21)19-15(17(22)23)6-7-24-5/h11-13,15H,6-7,9-10H2,1-5H3,(H,19,21)(H,22,23)/b14-11-.
What are the key properties of 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 355.50 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).