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

C20H27N5O7 — CID 18743440

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C20H27N5O7/c1-10(20(31)32)23-18(29)15(6-11-7-22-14-5-3-2-4-12(11)14)24-19(30)16(9-27)25-17(28)13(21)8-26/h2-5,7,10,13,15-16,22,26-27H,6,8-9,21H2,1H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32)
InChIKeyLUWIPMFKWHOPNS-UHFFFAOYSA-N
MW449.46 g/mol
LogP-2.42
Rot. Bonds11

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (PubChem CID 18743440) has the molecular formula C20H27N5O7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
PubChem CID18743440
Molecular FormulaC20H27N5O7
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C20H27N5O7/c1-10(20(31)32)23-18(29)15(6-11-7-22-14-5-3-2-4-12(11)14)24-19(30)16(9-27)25-17(28)13(21)8-26/h2-5,7,10,13,15-16,22,26-27H,6,8-9,21H2,1H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32)
InChIKeyLUWIPMFKWHOPNS-UHFFFAOYSA-N
XLogP-2.42
TPSA206.87 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 5-2.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 19946335
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-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18742319
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-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18301147
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18744294
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
4-amino-5-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18220450
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18224129
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 10212657
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 25069732
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18222286

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (CID 18743440) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is LUWIPMFKWHOPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O7/c1-10(20(31)32)23-18(29)15(6-11-7-22-14-5-3-2-4-12(11)14)24-19(30)16(9-27)25-17(28)13(21)8-26/h2-5,7,10,13,15-16,22,26-27H,6,8-9,21H2,1H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 449.46 g/mol, XLogP of -2.42, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18743440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).