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

C25H37N5O5S — CID 18310437

IUPAC2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H37N5O5S/c1-5-14(2)21(30-22(31)15(3)28-23(32)18(26)10-11-36-4)24(33)29-20(25(34)35)12-16-13-27-19-9-7-6-8-17(16)19/h6-9,13-15,18,20-21,27H,5,10-12,26H2,1-4H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35)
InChIKeyKZSUKTIUWJWCEN-UHFFFAOYSA-N
MW519.67 g/mol
LogP1.40
Rot. Bonds14

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

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18310437) has the molecular formula C25H37N5O5S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18310437
Molecular FormulaC25H37N5O5S
Molecular Weight519.67 g/mol
Exact Mass519.25
IUPAC Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H37N5O5S/c1-5-14(2)21(30-22(31)15(3)28-23(32)18(26)10-11-36-4)24(33)29-20(25(34)35)12-16-13-27-19-9-7-6-8-17(16)19/h6-9,13-15,18,20-21,27H,5,10-12,26H2,1-4H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35)
InChIKeyKZSUKTIUWJWCEN-UHFFFAOYSA-N
XLogP1.40
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19997338
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18310497
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-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18259470
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18310595
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19945895
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19942247
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145456454
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266382
2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222498
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 19945641

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18310437) is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KZSUKTIUWJWCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5S/c1-5-14(2)21(30-22(31)15(3)28-23(32)18(26)10-11-36-4)24(33)29-20(25(34)35)12-16-13-27-19-9-7-6-8-17(16)19/h6-9,13-15,18,20-21,27H,5,10-12,26H2,1-4H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 519.67 g/mol, XLogP of 1.40, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18310437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).