2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid

C19H25N5O6 — CID 19944858

IUPAC2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
SMILESCC(NC(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H25N5O6/c1-10(17(27)24-15(9-25)19(29)30)23-16(26)8-22-18(28)13(20)6-11-7-21-14-5-3-2-4-12(11)14/h2-5,7,10,13,15,21,25H,6,8-9,20H2,1H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeySQMFYTANWVSEHY-UHFFFAOYSA-N
MW419.44 g/mol
LogP-1.78
Rot. Bonds10

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid (PubChem CID 19944858) has the molecular formula C19H25N5O6 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
PubChem CID19944858
Molecular FormulaC19H25N5O6
Molecular Weight419.44 g/mol
Exact Mass419.18
IUPAC Name2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
SMILESCC(NC(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H25N5O6/c1-10(17(27)24-15(9-25)19(29)30)23-16(26)8-22-18(28)13(20)6-11-7-21-14-5-3-2-4-12(11)14/h2-5,7,10,13,15,21,25H,6,8-9,20H2,1H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeySQMFYTANWVSEHY-UHFFFAOYSA-N
XLogP-1.78
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 5-1.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]butanedioic acid
CID 19944846
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18231611
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]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 22705574
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 19949776
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-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 19948576
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18239483
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 24846059
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19945191
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid (CID 19944858) is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid is CC(NC(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is SQMFYTANWVSEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O6/c1-10(17(27)24-15(9-25)19(29)30)23-16(26)8-22-18(28)13(20)6-11-7-21-14-5-3-2-4-12(11)14/h2-5,7,10,13,15,21,25H,6,8-9,20H2,1H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid?
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 419.44 g/mol, XLogP of -1.78, 10 rotatable bonds, 7 hydrogen bond donors, and 6 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]propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19944858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).