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

C31H36FN3O5 — CID 25218527

IUPAC(2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)cc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H36FN3O5/c1-17-14-18(2)26(19(3)15-17)35-30(39)33-25-16-22(21-8-11-23(32)12-9-21)10-13-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1
InChIKeyXGTWUMJDHFUSBH-HRFSGMKKSA-N
MW549.64 g/mol
LogP6.45
Rot. Bonds8

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

(2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218527) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is (2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218527
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name(2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)cc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H36FN3O5/c1-17-14-18(2)26(19(3)15-17)35-30(39)33-25-16-22(21-8-11-23(32)12-9-21)10-13-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1
InChIKeyXGTWUMJDHFUSBH-HRFSGMKKSA-N
XLogP6.45
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

O-Tert-Butyl-N-[(3-{[(2,4,6-Trimethylphenyl)carbamoyl]amino}naphthalen-2-Yl)carbonyl]-L-Threonine
CID 25138286
(2S,3R)-3-(tert-butoxy)-2-{[2-({[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoyl}amino)-4-(3-fluorophenyl)phenyl]formamido}butanoic acid
CID 25207863
(2S,3R)-3-(tert-butoxy)-2-[(4-fluoro-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218521
(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-(3-fluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218526
(2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218528
(2S)-Cyclohexyl({[4-fluoro-2-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)phenyl]carbonyl}amino)ethanoic acid
CID 25218530
(2S)-cyclohexyl({[2-({[(4-ethyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218531
(2S)-cyclohexyl({[2-({[(2,6-dimethyl-4-propylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218532
(2S)-cyclohexyl[({2-[({[4-(cyclopropylmethyl)-2,6-dimethylphenyl]amino}carbonyl)amino]-4-fluorophenyl}carbonyl)amino]ethanoic acid
CID 25218533
(2S)-({[2-({[(4-butyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)(cyclohexyl)ethanoic acid
CID 25218534
(2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)-2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218537

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218527) is (2S,3R)-2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)cc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1.
What is the InChIKey of (2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is XGTWUMJDHFUSBH-HRFSGMKKSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-17-14-18(2)26(19(3)15-17)35-30(39)33-25-16-22(21-8-11-23(32)12-9-21)10-13-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 549.64 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).