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

C24H35N5O5S2 — CID 18310497

IUPAC2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H35N5O5S2/c1-14(27-22(31)17(25)8-10-35-2)21(30)28-19(9-11-36-3)23(32)29-20(24(33)34)12-15-13-26-18-7-5-4-6-16(15)18/h4-7,13-14,17,19-20,26H,8-12,25H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34)
InChIKeyTXLDURCYFSEOOR-UHFFFAOYSA-N
MW537.71 g/mol
LogP1.10
Rot. Bonds15

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

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18310497) has the molecular formula C24H35N5O5S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18310497
Molecular FormulaC24H35N5O5S2
Molecular Weight537.71 g/mol
Exact Mass537.21
IUPAC Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H35N5O5S2/c1-14(27-22(31)17(25)8-10-35-2)21(30)28-19(9-11-36-3)23(32)29-20(24(33)34)12-15-13-26-18-7-5-4-6-16(15)18/h4-7,13-14,17,19-20,26H,8-12,25H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34)
InChIKeyTXLDURCYFSEOOR-UHFFFAOYSA-N
XLogP1.10
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 19997538
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18310595
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)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoic acid
CID 101398084
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18310437
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19998177
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
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18312316
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999735
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19998678
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145457007
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18481012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18310497) is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is TXLDURCYFSEOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5S2/c1-14(27-22(31)17(25)8-10-35-2)21(30)28-19(9-11-36-3)23(32)29-20(24(33)34)12-15-13-26-18-7-5-4-6-16(15)18/h4-7,13-14,17,19-20,26H,8-12,25H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 537.71 g/mol, XLogP of 1.10, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18310497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).