(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid

C29H32N2O5S — CID 92695591

IUPAC(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1ccc(CN(C(=S)Nc2ccc(Oc3ccccc3)cc2)[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C29H32N2O5S/c1-4-35-28(34)22-12-10-21(11-13-22)19-31(26(27(32)33)18-20(2)3)29(37)30-23-14-16-25(17-15-23)36-24-8-6-5-7-9-24/h5-17,20,26H,4,18-19H2,1-3H3,(H,30,37)(H,32,33)/t26-/m0/s1
InChIKeyUMSUWOJJUDCBPS-SANMLTNESA-N
MW520.65 g/mol
LogP6.35
Rot. Bonds11

About (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid

(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid (PubChem CID 92695591) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid
PubChem CID92695591
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1ccc(CN(C(=S)Nc2ccc(Oc3ccccc3)cc2)[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C29H32N2O5S/c1-4-35-28(34)22-12-10-21(11-13-22)19-31(26(27(32)33)18-20(2)3)29(37)30-23-14-16-25(17-15-23)36-24-8-6-5-7-9-24/h5-17,20,26H,4,18-19H2,1-3H3,(H,30,37)(H,32,33)/t26-/m0/s1
InChIKeyUMSUWOJJUDCBPS-SANMLTNESA-N
XLogP6.35
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate
CID 4547799
ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate
CID 24501883
ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42696660
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064
ethyl 4-[[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]amino]benzoate
CID 8791486
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid (CID 92695591) is (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid is CCOC(=O)c1ccc(CN(C(=S)Nc2ccc(Oc3ccccc3)cc2)[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid?
The InChIKey is UMSUWOJJUDCBPS-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-4-35-28(34)22-12-10-21(11-13-22)19-31(26(27(32)33)18-20(2)3)29(37)30-23-14-16-25(17-15-23)36-24-8-6-5-7-9-24/h5-17,20,26H,4,18-19H2,1-3H3,(H,30,37)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid?
(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid has a molecular weight of 520.65 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 92695591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).