(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid

C22H23ClN2O5 — CID 126724494

IUPAC(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
SMILESC[C@H](CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)/C(O)=C/C(N)=O)C(=O)O
InChIInChI=1S/C22H23ClN2O5/c1-13(22(29)30)9-18(25-21(28)19(26)12-20(24)27)10-14-5-7-15(8-6-14)16-3-2-4-17(23)11-16/h2-8,11-13,18,26H,9-10H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b19-12-/t13-,18?/m1/s1
InChIKeyNXKMMJWYSKJXAI-RUJRJSPCSA-N
MW430.89 g/mol
LogP3.07
Rot. Bonds9

About (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid

(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid (PubChem CID 126724494) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
PubChem CID126724494
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
SMILESC[C@H](CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)/C(O)=C/C(N)=O)C(=O)O
InChIInChI=1S/C22H23ClN2O5/c1-13(22(29)30)9-18(25-21(28)19(26)12-20(24)27)10-14-5-7-15(8-6-14)16-3-2-4-17(23)11-16/h2-8,11-13,18,26H,9-10H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b19-12-/t13-,18?/m1/s1
InChIKeyNXKMMJWYSKJXAI-RUJRJSPCSA-N
XLogP3.07
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid
CID 91224513
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[2-(2-methylpropyl)hydrazinyl]-2-oxoacetyl]amino]pentanoic acid
CID 90389414
3-[[(2S,4S)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608211
(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 91550310
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608135
(2R,4S)-4-[(4-amino-2-oxobut-3-enoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 154430433
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
CID 90386915
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 90387626

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
The IUPAC name of (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid (CID 126724494) is (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid.
What is the SMILES notation for (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
The canonical SMILES for (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid is C[C@H](CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)/C(O)=C/C(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
The InChIKey is NXKMMJWYSKJXAI-RUJRJSPCSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-13(22(29)30)9-18(25-21(28)19(26)12-20(24)27)10-14-5-7-15(8-6-14)16-3-2-4-17(23)11-16/h2-8,11-13,18,26H,9-10H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b19-12-/t13-,18?/m1/s1.
What are the key properties of (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid has a molecular weight of 430.89 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 126724494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).