(2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C32H39N3O6 — CID 25218524

IUPAC(2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1cccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)c1
InChIInChI=1S/C32H39N3O6/c1-18-14-19(2)27(20(3)15-18)35-31(39)33-26-17-23(22-10-9-11-24(16-22)40-8)12-13-25(26)29(36)34-28(30(37)38)21(4)41-32(5,6)7/h9-17,21,28H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t21-,28+/m1/s1
InChIKeyCVTAUAKGIONCFB-PIKZIKFNSA-N
MW561.68 g/mol
LogP6.32
Rot. Bonds9

About (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218524) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218524
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name(2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1cccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)c1
InChIInChI=1S/C32H39N3O6/c1-18-14-19(2)27(20(3)15-18)35-31(39)33-26-17-23(22-10-9-11-24(16-22)40-8)12-13-25(26)29(36)34-28(30(37)38)21(4)41-32(5,6)7/h9-17,21,28H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t21-,28+/m1/s1
InChIKeyCVTAUAKGIONCFB-PIKZIKFNSA-N
XLogP6.32
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

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Related Compounds

(2S,3R)-3-(tert-butoxy)-2-[(4-phenyl-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218522
(2S,3R)-3-(tert-butoxy)-2-{[4-(4-methoxyphenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218523
(2S,3R)-3-(tert-butoxy)-2-{[4-(2-methoxyphenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218525
(2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}-4-(4-methoxyphenyl)phenyl)formamido]butanoic acid
CID 25218538
(2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}-4-(3-fluorophenyl)phenyl)formamido]butanoic acid
CID 25218539
(2S,3R)-3-(benzyloxy)-2-(3-(3-mesitylureido)-2-naphthamido)butanoic acid
CID 44572040
(2S,3R)-3-(benzyloxy)-2-(3-(3-mesitylureido)-2-naphthamido)pentanoic acid
CID 44572041
(2S,3R)-3-(benzyloxy)-2-(3-(3-mesitylureido)-2-naphthamido)-5-methylhexanoic acid
CID 44572042
(2S)-2-[(4-methoxybenzoyl)amino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44267000
(2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 11548749
(2S)-Cyclohexyl({[3'-fluoro-4'-(methyloxy)-3-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)-4-biphenylyl]carbonyl}amino)ethanoic acid
CID 11649794
1-[[4-(3-Fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid
CID 11671442

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218524) is (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is COc1cccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)c1.
What is the InChIKey of (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is CVTAUAKGIONCFB-PIKZIKFNSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-18-14-19(2)27(20(3)15-18)35-31(39)33-26-17-23(22-10-9-11-24(16-22)40-8)12-13-25(26)29(36)34-28(30(37)38)21(4)41-32(5,6)7/h9-17,21,28H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t21-,28+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 561.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-(3-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).