(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid

C17H23N3O3S — CID 126508886

IUPAC(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCC[C@H](N)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H23N3O3S/c1-20(16(21)13(18)7-8-24-2)15(17(22)23)9-11-10-19-14-6-4-3-5-12(11)14/h3-6,10,13,15,19H,7-9,18H2,1-2H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyGUCAKLZCIIPGTH-DZGCQCFKSA-N
MW349.46 g/mol
LogP1.70
Rot. Bonds8

About (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 126508886) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID126508886
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCC[C@H](N)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H23N3O3S/c1-20(16(21)13(18)7-8-24-2)15(17(22)23)9-11-10-19-14-6-4-3-5-12(11)14/h3-6,10,13,15,19H,7-9,18H2,1-2H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyGUCAKLZCIIPGTH-DZGCQCFKSA-N
XLogP1.70
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
CID 175775573
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999875
(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
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19998396
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145457077
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18231608
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18310497
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18311396
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18312582
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 126508886) is (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid is CSCC[C@H](N)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GUCAKLZCIIPGTH-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-20(16(21)13(18)7-8-24-2)15(17(22)23)9-11-10-19-14-6-4-3-5-12(11)14/h3-6,10,13,15,19H,7-9,18H2,1-2H3,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 349.46 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 126508886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).