(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C23H32N6O6S — CID 22796338

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C23H32N6O6S/c1-12(20(25)32)27-23(35)18(10-19(30)31)29-22(34)17(7-8-36-2)28-21(33)15(24)9-13-11-26-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,26H,7-10,24H2,1-2H3,(H2,25,32)(H,27,35)(H,28,33)(H,29,34)(H,30,31)/t12-,15+,17+,18+/m1/s1
InChIKeyYUXPDGDKTJPTES-VFAJRCTISA-N
MW520.61 g/mol
LogP-0.77
Rot. Bonds14

About (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22796338) has the molecular formula C23H32N6O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22796338
Molecular FormulaC23H32N6O6S
Molecular Weight520.61 g/mol
Exact Mass520.21
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C23H32N6O6S/c1-12(20(25)32)27-23(35)18(10-19(30)31)29-22(34)17(7-8-36-2)28-21(33)15(24)9-13-11-26-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,26H,7-10,24H2,1-2H3,(H2,25,32)(H,27,35)(H,28,33)(H,29,34)(H,30,31)/t12-,15+,17+,18+/m1/s1
InChIKeyYUXPDGDKTJPTES-VFAJRCTISA-N
XLogP-0.77
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 22796386
(3R)-3-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7154732
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
CID 22796391
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 19946906
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 19943505
(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11951261
4-[[4-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19943298
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19943889
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19948264
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18231696
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 19944289
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 22796338) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YUXPDGDKTJPTES-VFAJRCTISA-N. The full InChI is InChI=1S/C23H32N6O6S/c1-12(20(25)32)27-23(35)18(10-19(30)31)29-22(34)17(7-8-36-2)28-21(33)15(24)9-13-11-26-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,26H,7-10,24H2,1-2H3,(H2,25,32)(H,27,35)(H,28,33)(H,29,34)(H,30,31)/t12-,15+,17+,18+/m1/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 520.61 g/mol, XLogP of -0.77, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22796338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).