2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C22H29N5O8 — CID 19945166

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(NC(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H29N5O8/c1-11(28)19(21(33)26-16(22(34)35)6-7-18(30)31)27-17(29)10-25-20(32)14(23)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,19,24,28H,6-8,10,23H2,1H3,(H,25,32)(H,26,33)(H,27,29)(H,30,31)(H,34,35)
InChIKeyLZRXOTQQLGOUNT-UHFFFAOYSA-N
MW491.50 g/mol
LogP-1.55
Rot. Bonds13

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 19945166) has the molecular formula C22H29N5O8 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID19945166
Molecular FormulaC22H29N5O8
Molecular Weight491.50 g/mol
Exact Mass491.20
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(NC(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H29N5O8/c1-11(28)19(21(33)26-16(22(34)35)6-7-18(30)31)27-17(29)10-25-20(32)14(23)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,19,24,28H,6-8,10,23H2,1H3,(H,25,32)(H,26,33)(H,27,29)(H,30,31)(H,34,35)
InChIKeyLZRXOTQQLGOUNT-UHFFFAOYSA-N
XLogP-1.55
TPSA223.94 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 5-1.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22476654
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19948538
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19944370
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19944371
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 19944367
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 145458497
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 19948666
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19948578
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18313373
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 19948577
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18744224
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 175813895

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 19945166) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(O)C(NC(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is LZRXOTQQLGOUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O8/c1-11(28)19(21(33)26-16(22(34)35)6-7-18(30)31)27-17(29)10-25-20(32)14(23)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,19,24,28H,6-8,10,23H2,1H3,(H,25,32)(H,26,33)(H,27,29)(H,30,31)(H,34,35).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 491.50 g/mol, XLogP of -1.55, 13 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-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19945166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).