(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate

C25H28ClN2O4S- — CID 2254854

IUPAC(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C25H29ClN2O4S/c1-25(2,3)18-9-7-17(8-10-18)22(29)28-21(15-16-5-11-19(26)12-6-16)23(30)27-20(24(31)32)13-14-33-4/h5-12,15,20H,13-14H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/p-1/b21-15+/t20-/m0/s1
InChIKeyUBNDVRUDFUYIRH-GDUPUGJQSA-M
MW488.03 g/mol
LogP3.40
Rot. Bonds9

About (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 2254854) has the molecular formula C25H28ClN2O4S- and a molecular weight of 488.03 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate
PubChem CID2254854
Molecular FormulaC25H28ClN2O4S-
Molecular Weight488.03 g/mol
Exact Mass487.15
IUPAC Name(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C25H29ClN2O4S/c1-25(2,3)18-9-7-17(8-10-18)22(29)28-21(15-16-5-11-19(26)12-6-16)23(30)27-20(24(31)32)13-14-33-4/h5-12,15,20H,13-14H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/p-1/b21-15+/t20-/m0/s1
InChIKeyUBNDVRUDFUYIRH-GDUPUGJQSA-M
XLogP3.40
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate 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

(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
CID 2279852
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2282287
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875
(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate
CID 7261460
2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 6374448
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 41031408
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 6014545
(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 2059163
N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 131865656
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2188593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate (CID 2254854) is (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is UBNDVRUDFUYIRH-GDUPUGJQSA-M. The full InChI is InChI=1S/C25H29ClN2O4S/c1-25(2,3)18-9-7-17(8-10-18)22(29)28-21(15-16-5-11-19(26)12-6-16)23(30)27-20(24(31)32)13-14-33-4/h5-12,15,20H,13-14H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/p-1/b21-15+/t20-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 488.03 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2254854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).