2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H27N5O5 — CID 18231768

IUPAC2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H27N5O5/c26-18(9-14-11-27-19-7-3-1-5-16(14)19)23(32)30-22(13-31)24(33)29-21(25(34)35)10-15-12-28-20-8-4-2-6-17(15)20/h1-8,11-12,18,21-22,27-28,31H,9-10,13,26H2,(H,29,33)(H,30,32)(H,34,35)
InChIKeyHWCBFXAWVTXXHZ-UHFFFAOYSA-N
MW477.52 g/mol
LogP0.81
Rot. Bonds10

About 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18231768) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18231768
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H27N5O5/c26-18(9-14-11-27-19-7-3-1-5-16(14)19)23(32)30-22(13-31)24(33)29-21(25(34)35)10-15-12-28-20-8-4-2-6-17(15)20/h1-8,11-12,18,21-22,27-28,31H,9-10,13,26H2,(H,29,33)(H,30,32)(H,34,35)
InChIKeyHWCBFXAWVTXXHZ-UHFFFAOYSA-N
XLogP0.81
TPSA173.33 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 50.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19942367
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 19948085
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19948371
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300649
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18219280
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943601
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18743197
(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 71728347
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458333
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19942365
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19947499
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18231768) is 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HWCBFXAWVTXXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c26-18(9-14-11-27-19-7-3-1-5-16(14)19)23(32)30-22(13-31)24(33)29-21(25(34)35)10-15-12-28-20-8-4-2-6-17(15)20/h1-8,11-12,18,21-22,27-28,31H,9-10,13,26H2,(H,29,33)(H,30,32)(H,34,35).
What are the key properties of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 477.52 g/mol, XLogP of 0.81, 10 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18231768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).