(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid

C26H24Cl2N2O3S — CID 12042599

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
SMILESCCc1cccc(C)c1C(=S)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H24Cl2N2O3S/c1-3-17-7-4-6-15(2)22(17)25(34)30-21(26(32)33)14-16-10-12-18(13-11-16)29-24(31)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
InChIKeyONRPMVRYZWRYMV-NRFANRHFSA-N
MW515.46 g/mol
LogP6.08
Rot. Bonds8

About (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid (PubChem CID 12042599) has the molecular formula C26H24Cl2N2O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
PubChem CID12042599
Molecular FormulaC26H24Cl2N2O3S
Molecular Weight515.46 g/mol
Exact Mass514.09
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
SMILESCCc1cccc(C)c1C(=S)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H24Cl2N2O3S/c1-3-17-7-4-6-15(2)22(17)25(34)30-21(26(32)33)14-16-10-12-18(13-11-16)29-24(31)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
InChIKeyONRPMVRYZWRYMV-NRFANRHFSA-N
XLogP6.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate
CID 160772794
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid
CID 139966656
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
CID 18406031
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid (CID 12042599) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid is CCc1cccc(C)c1C(=S)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid?
The InChIKey is ONRPMVRYZWRYMV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S/c1-3-17-7-4-6-15(2)22(17)25(34)30-21(26(32)33)14-16-10-12-18(13-11-16)29-24(31)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid has a molecular weight of 515.46 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid is sourced from PubChem (CID 12042599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).