3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid

C17H25N3O4S — CID 59771475

IUPAC3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCCCS(=O)(=O)O
InChIInChI=1S/C17H25N3O4S/c1-12(2)20-17(21)16(18-8-5-9-25(22,23)24)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,11-12,16,18-19H,5,8-10H2,1-2H3,(H,20,21)(H,22,23,24)/t16-/m1/s1
InChIKeyXMSROICGOQOFTH-MRXNPFEDSA-N
MW367.47 g/mol
LogP1.47
Rot. Bonds9

About 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid

3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771475) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771475
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCCCS(=O)(=O)O
InChIInChI=1S/C17H25N3O4S/c1-12(2)20-17(21)16(18-8-5-9-25(22,23)24)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,11-12,16,18-19H,5,8-10H2,1-2H3,(H,20,21)(H,22,23,24)/t16-/m1/s1
InChIKeyXMSROICGOQOFTH-MRXNPFEDSA-N
XLogP1.47
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
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CID 110286300
(2S)-2-(dimethylsulfamoylamino)-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 110286320
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18218555
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide
CID 155526128
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid (CID 59771475) is 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid is CC(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is XMSROICGOQOFTH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-12(2)20-17(21)16(18-8-5-9-25(22,23)24)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,11-12,16,18-19H,5,8-10H2,1-2H3,(H,20,21)(H,22,23,24)/t16-/m1/s1.
What are the key properties of 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 367.47 g/mol, XLogP of 1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).