(2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide

C22H25N3OS — CID 46985509

IUPAC(2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C2CC2)cc1
InChIInChI=1S/C22H25N3OS/c1-27-18-10-6-15(7-11-18)14-25(17-8-9-17)22(26)20(23)12-16-13-24-21-5-3-2-4-19(16)21/h2-7,10-11,13,17,20,24H,8-9,12,14,23H2,1H3/t20-/m0/s1
InChIKeyAUFHCWGFNULPRG-FQEVSTJZSA-N
MW379.53 g/mol
LogP3.95
Rot. Bonds7

About (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide

(2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide (PubChem CID 46985509) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide
PubChem CID46985509
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C2CC2)cc1
InChIInChI=1S/C22H25N3OS/c1-27-18-10-6-15(7-11-18)14-25(17-8-9-17)22(26)20(23)12-16-13-24-21-5-3-2-4-19(16)21/h2-7,10-11,13,17,20,24H,8-9,12,14,23H2,1H3/t20-/m0/s1
InChIKeyAUFHCWGFNULPRG-FQEVSTJZSA-N
XLogP3.95
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910757
(2S)-2-amino-N-cyclohexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 119955571
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 119956327
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate
CID 8595506
(2R)-2-amino-N-(2-hydroxyethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910812
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate
CID 54408165
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide (CID 46985509) is (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide is CSc1ccc(CN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C2CC2)cc1.
What is the InChIKey of (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The InChIKey is AUFHCWGFNULPRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-27-18-10-6-15(7-11-18)14-25(17-8-9-17)22(26)20(23)12-16-13-24-21-5-3-2-4-19(16)21/h2-7,10-11,13,17,20,24H,8-9,12,14,23H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide?
(2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide has a molecular weight of 379.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 46985509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).