(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid

C27H35N3O3 — CID 90458933

IUPAC(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C27H35N3O3/c1-18(2)16-30(17-19(3)4)25-11-10-23(20(5)12-27(32)33)14-24(25)29-26(31)13-21-6-8-22(15-28)9-7-21/h6-11,14,18-20H,12-13,16-17H2,1-5H3,(H,29,31)(H,32,33)/t20-/m1/s1
InChIKeyXADAGPNRIRMQRZ-HXUWFJFHSA-N
MW449.60 g/mol
LogP5.44
Rot. Bonds11

About (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid (PubChem CID 90458933) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid
PubChem CID90458933
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C27H35N3O3/c1-18(2)16-30(17-19(3)4)25-11-10-23(20(5)12-27(32)33)14-24(25)29-26(31)13-21-6-8-22(15-28)9-7-21/h6-11,14,18-20H,12-13,16-17H2,1-5H3,(H,29,31)(H,32,33)/t20-/m1/s1
InChIKeyXADAGPNRIRMQRZ-HXUWFJFHSA-N
XLogP5.44
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid with MolForge

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Related Compounds

Dfpta
CID 118898844
Ido-IN-4
CID 118676157
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676177
3-{4-[Cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl}butanoicacid
CID 90458187
3-{4-[({4-[(Dimethylamino)methyl]phenyl}methyl)amino]phenyl}propanoic acid
CID 24825500
3-(4-{[(4-Cyanophenyl)methyl]amino}phenyl)propanoic acid
CID 24825504
4-[4-(2-Phenylbutanoylamino)phenyl]butanoic acid
CID 10829907
3-[3-[(4-Cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid
CID 156782468
(S)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)butanoic acid
CID 90459399
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676178

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid (CID 90458933) is (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1NC(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid?
The InChIKey is XADAGPNRIRMQRZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18(2)16-30(17-19(3)4)25-11-10-23(20(5)12-27(32)33)14-24(25)29-26(31)13-21-6-8-22(15-28)9-7-21/h6-11,14,18-20H,12-13,16-17H2,1-5H3,(H,29,31)(H,32,33)/t20-/m1/s1.
What are the key properties of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid?
(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid has a molecular weight of 449.60 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-cyanophenyl)acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 90458933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).