2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C22H24N4O4 — CID 18231719

IUPAC2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C22H24N4O4/c23-17(11-15-12-24-18-9-5-4-8-16(15)18)21(29)26-19(22(30)25-13-20(27)28)10-14-6-2-1-3-7-14/h1-9,12,17,19,24H,10-11,13,23H2,(H,25,30)(H,26,29)(H,27,28)
InChIKeyACGIVBXINJFALS-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.97
Rot. Bonds9

About 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 18231719) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID18231719
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C22H24N4O4/c23-17(11-15-12-24-18-9-5-4-8-16(15)18)21(29)26-19(22(30)25-13-20(27)28)10-14-6-2-1-3-7-14/h1-9,12,17,19,24H,10-11,13,23H2,(H,25,30)(H,26,29)(H,27,28)
InChIKeyACGIVBXINJFALS-UHFFFAOYSA-N
XLogP0.97
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 46194736
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 19944311
2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid
CID 78064906
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19947610
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 19949428
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19946382
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18224120
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 19943213
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19948868
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18307796
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18744246

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 18231719) is 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is ACGIVBXINJFALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c23-17(11-15-12-24-18-9-5-4-8-16(15)18)21(29)26-19(22(30)25-13-20(27)28)10-14-6-2-1-3-7-14/h1-9,12,17,19,24H,10-11,13,23H2,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 408.46 g/mol, XLogP of 0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18231719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).