(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid

C23H27ClN2O5 — CID 141436147

IUPAC(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCC(C)(C)OC(=O)CNC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H27ClN2O5/c1-23(2,3)31-21(29)14-25-22(30)26-19(13-20(27)28)11-15-7-9-16(10-8-15)17-5-4-6-18(24)12-17/h4-10,12,19H,11,13-14H2,1-3H3,(H,27,28)(H2,25,26,30)/t19-/m1/s1
InChIKeyFUPDPZKRNIWFBF-LJQANCHMSA-N
MW446.93 g/mol
LogP4.03
Rot. Bonds8

About (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid

(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid (PubChem CID 141436147) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
PubChem CID141436147
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCC(C)(C)OC(=O)CNC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H27ClN2O5/c1-23(2,3)31-21(29)14-25-22(30)26-19(13-20(27)28)11-15-7-9-16(10-8-15)17-5-4-6-18(24)12-17/h4-10,12,19H,11,13-14H2,1-3H3,(H,27,28)(H2,25,26,30)/t19-/m1/s1
InChIKeyFUPDPZKRNIWFBF-LJQANCHMSA-N
XLogP4.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate
CID 123330590
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 59607860
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568
(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 91550310
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 67208755
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid?
The IUPAC name of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid (CID 141436147) is (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid?
The canonical SMILES for (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid is CC(C)(C)OC(=O)CNC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid?
The InChIKey is FUPDPZKRNIWFBF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-23(2,3)31-21(29)14-25-22(30)26-19(13-20(27)28)11-15-7-9-16(10-8-15)17-5-4-6-18(24)12-17/h4-10,12,19H,11,13-14H2,1-3H3,(H,27,28)(H2,25,26,30)/t19-/m1/s1.
What are the key properties of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid?
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid has a molecular weight of 446.93 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 141436147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).