4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid

C23H25Cl2N3O5 — CID 126024150

IUPAC4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25Cl2N3O5/c1-13(2)10-19(22(30)28-26-12-15-4-6-16(7-5-15)23(31)32)27-21(29)14(3)33-20-9-8-17(24)11-18(20)25/h4-9,11-14,19H,10H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/b26-12-/t14-,19+/m0/s1
InChIKeySGPNEMWLGJLMAS-ACUNSGGVSA-N
MW494.38 g/mol
LogP4.14
Rot. Bonds10

About 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 126024150) has the molecular formula C23H25Cl2N3O5 and a molecular weight of 494.38 g/mol. Its IUPAC name is 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID126024150
Molecular FormulaC23H25Cl2N3O5
Molecular Weight494.38 g/mol
Exact Mass493.12
IUPAC Name4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25Cl2N3O5/c1-13(2)10-19(22(30)28-26-12-15-4-6-16(7-5-15)23(31)32)27-21(29)14(3)33-20-9-8-17(24)11-18(20)25/h4-9,11-14,19H,10H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/b26-12-/t14-,19+/m0/s1
InChIKeySGPNEMWLGJLMAS-ACUNSGGVSA-N
XLogP4.14
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
CID 126026297
(2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide
CID 126019958
(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
CID 126021706
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126020090
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
CID 7324378
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137081024
2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3599501
4-chloro-N-[4-methyl-1-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 3394497
4-chloro-N-[4-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 3526177
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051462

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid (CID 126024150) is 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid is CC(C)C[C@@H](NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is SGPNEMWLGJLMAS-ACUNSGGVSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5/c1-13(2)10-19(22(30)28-26-12-15-4-6-16(7-5-15)23(31)32)27-21(29)14(3)33-20-9-8-17(24)11-18(20)25/h4-9,11-14,19H,10H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/b26-12-/t14-,19+/m0/s1.
What are the key properties of 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 494.38 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126024150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).