(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid

C20H19N3O4S — CID 139069173

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid
SMILESCOc1ccc(C(=O)NC(=S)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C20H19N3O4S/c1-27-14-8-6-12(7-9-14)18(24)23-20(28)22-17(19(25)26)10-13-11-21-16-5-3-2-4-15(13)16/h2-9,11,17,21H,10H2,1H3,(H,25,26)(H2,22,23,24,28)/t17-/m0/s1
InChIKeyLUKDNACVDPSQDZ-KRWDZBQOSA-N
MW397.46 g/mol
LogP2.48
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid (PubChem CID 139069173) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid
PubChem CID139069173
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid
SMILESCOc1ccc(C(=O)NC(=S)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C20H19N3O4S/c1-27-14-8-6-12(7-9-14)18(24)23-20(28)22-17(19(25)26)10-13-11-21-16-5-3-2-4-15(13)16/h2-9,11,17,21H,10H2,1H3,(H,25,26)(H2,22,23,24,28)/t17-/m0/s1
InChIKeyLUKDNACVDPSQDZ-KRWDZBQOSA-N
XLogP2.48
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 84569182
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid
CID 97233892
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid (CID 139069173) is (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid is COc1ccc(C(=O)NC(=S)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid?
The InChIKey is LUKDNACVDPSQDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-27-14-8-6-12(7-9-14)18(24)23-20(28)22-17(19(25)26)10-13-11-21-16-5-3-2-4-15(13)16/h2-9,11,17,21H,10H2,1H3,(H,25,26)(H2,22,23,24,28)/t17-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid has a molecular weight of 397.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 139069173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).