[(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium

C20H22N3O5S+ — CID 91931713

IUPAC[(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium
SMILES[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)CCC(=O)O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O5S/c21-15(11-29)20(28)22-13-6-7-16(23-17(24)8-9-18(25)26)14(10-13)19(27)12-4-2-1-3-5-12/h1-7,10,15,29H,8-9,11,21H2,(H,22,28)(H,23,24)(H,25,26)/p+1/t15-/m0/s1
InChIKeyWRPGTEHOQWGUNC-HNNXBMFYSA-O
MW416.48 g/mol
LogP1.20
Rot. Bonds9

About [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium

[(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium (PubChem CID 91931713) has the molecular formula C20H22N3O5S+ and a molecular weight of 416.48 g/mol. Its IUPAC name is [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium
PubChem CID91931713
Molecular FormulaC20H22N3O5S+
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name[(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium
SMILES[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)CCC(=O)O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O5S/c21-15(11-29)20(28)22-13-6-7-16(23-17(24)8-9-18(25)26)14(10-13)19(27)12-4-2-1-3-5-12/h1-7,10,15,29H,8-9,11,21H2,(H,22,28)(H,23,24)(H,25,26)/p+1/t15-/m0/s1
InChIKeyWRPGTEHOQWGUNC-HNNXBMFYSA-O
XLogP1.20
TPSA140.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 218727
CID 218727
CID 9825068
CID 9825068
CID 9912346
CID 9912346
CID 9956336
CID 9956336
CID 722000
CID 722000
CID 851956
CID 851956
CID 9956961
CID 9956961
CID 45488687
CID 45488687
CID 49796422
CID 49796422
CID 49796423
CID 49796423
CID 49796424
CID 49796424
CID 49796428
CID 49796428

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium?
The IUPAC name of [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium (CID 91931713) is [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium?
The canonical SMILES for [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium is [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)CCC(=O)O)c(C(=O)c2ccccc2)c1.
What is the InChIKey of [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium?
The InChIKey is WRPGTEHOQWGUNC-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H21N3O5S/c21-15(11-29)20(28)22-13-6-7-16(23-17(24)8-9-18(25)26)14(10-13)19(27)12-4-2-1-3-5-12/h1-7,10,15,29H,8-9,11,21H2,(H,22,28)(H,23,24)(H,25,26)/p+1/t15-/m0/s1.
What are the key properties of [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium?
[(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium has a molecular weight of 416.48 g/mol, XLogP of 1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium is sourced from PubChem (CID 91931713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).