2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid

C15H20N4O5S — CID 108846465

IUPAC2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCCN1C(=O)CSC1=O)C(=O)O
InChIInChI=1S/C15H20N4O5S/c1-9(2)5-11(14(22)23)18-13(21)10(6-16)7-17-3-4-19-12(20)8-25-15(19)24/h7,9,11,17H,3-5,8H2,1-2H3,(H,18,21)(H,22,23)/b10-7-
InChIKeyTYMXBIGACYOUMB-YFHOEESVSA-N
MW368.42 g/mol
LogP0.29
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846465) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846465
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCCN1C(=O)CSC1=O)C(=O)O
InChIInChI=1S/C15H20N4O5S/c1-9(2)5-11(14(22)23)18-13(21)10(6-16)7-17-3-4-19-12(20)8-25-15(19)24/h7,9,11,17H,3-5,8H2,1-2H3,(H,18,21)(H,22,23)/b10-7-
InChIKeyTYMXBIGACYOUMB-YFHOEESVSA-N
XLogP0.29
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-3-(2-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824931
2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846237
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile
CID 108832739
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846286
2-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846403
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846490

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846465) is 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)/C(C#N)=C\NCCN1C(=O)CSC1=O)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is TYMXBIGACYOUMB-YFHOEESVSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-9(2)5-11(14(22)23)18-13(21)10(6-16)7-17-3-4-19-12(20)8-25-15(19)24/h7,9,11,17H,3-5,8H2,1-2H3,(H,18,21)(H,22,23)/b10-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 368.42 g/mol, XLogP of 0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).