(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate

C22H26FN3O3S — CID 162518776

IUPAC(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCS.NCc1ccc(F)cc1
InChIInChI=1S/C15H18N2O3S.C7H8FN/c1-20-15(19)13(17-14(18)6-7-21)8-10-9-16-12-5-3-2-4-11(10)12;8-7-3-1-6(5-9)2-4-7/h2-5,9,13,16,21H,6-8H2,1H3,(H,17,18);1-4H,5,9H2/t13-;/m0./s1
InChIKeyXBFIRRDRZFEXPK-ZOWNYOTGSA-N
MW431.53 g/mol
LogP2.97
Rot. Bonds7

About (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate

(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate (PubChem CID 162518776) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate
PubChem CID162518776
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCS.NCc1ccc(F)cc1
InChIInChI=1S/C15H18N2O3S.C7H8FN/c1-20-15(19)13(17-14(18)6-7-21)8-10-9-16-12-5-3-2-4-11(10)12;8-7-3-1-6(5-9)2-4-7/h2-5,9,13,16,21H,6-8H2,1H3,(H,17,18);1-4H,5,9H2/t13-;/m0./s1
InChIKeyXBFIRRDRZFEXPK-ZOWNYOTGSA-N
XLogP2.97
TPSA97.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate
CID 3717369
methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 146146366
benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid
CID 162518738
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate
CID 18532665

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate?
The IUPAC name of (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate (CID 162518776) is (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate.
What is the SMILES notation for (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate?
The canonical SMILES for (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCS.NCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate?
The InChIKey is XBFIRRDRZFEXPK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H18N2O3S.C7H8FN/c1-20-15(19)13(17-14(18)6-7-21)8-10-9-16-12-5-3-2-4-11(10)12;8-7-3-1-6(5-9)2-4-7/h2-5,9,13,16,21H,6-8H2,1H3,(H,17,18);1-4H,5,9H2/t13-;/m0./s1.
What are the key properties of (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate?
(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate has a molecular weight of 431.53 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate is sourced from PubChem (CID 162518776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).