(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid

C21H26N2O3S — CID 142039488

IUPAC(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid
SMILESCCCc1ccc(C(=O)Nc2ccc(SN[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-4-5-15-6-8-16(9-7-15)20(24)22-17-10-12-18(13-11-17)27-23-19(14(2)3)21(25)26/h6-14,19,23H,4-5H2,1-3H3,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyYZHANQOGZSZGTR-LJQANCHMSA-N
MW386.52 g/mol
LogP4.60
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid

(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid (PubChem CID 142039488) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid
PubChem CID142039488
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid
SMILESCCCc1ccc(C(=O)Nc2ccc(SN[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-4-5-15-6-8-16(9-7-15)20(24)22-17-10-12-18(13-11-17)27-23-19(14(2)3)21(25)26/h6-14,19,23H,4-5H2,1-3H3,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyYZHANQOGZSZGTR-LJQANCHMSA-N
XLogP4.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
3-methyl-2-[[2-oxo-2-(4-propylanilino)ethyl]amino]butanoic acid
CID 43468513
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid
CID 115186130
4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-N-(4-propylphenyl)benzamide
CID 9294142
3-amino-4-chloro-N-(4-propylphenyl)benzamide
CID 43378583
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-propylbenzamide
CID 60584849
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid (CID 142039488) is (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid is CCCc1ccc(C(=O)Nc2ccc(SN[C@@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid?
The InChIKey is YZHANQOGZSZGTR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-5-15-6-8-16(9-7-15)20(24)22-17-10-12-18(13-11-17)27-23-19(14(2)3)21(25)26/h6-14,19,23H,4-5H2,1-3H3,(H,22,24)(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid has a molecular weight of 386.52 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid is sourced from PubChem (CID 142039488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).