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

C21H29N5O6 — CID 19949776

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H29N5O6/c1-11(2)18(20(30)24-9-17(28)25-16(10-27)21(31)32)26-19(29)14(22)7-12-8-23-15-6-4-3-5-13(12)15/h3-6,8,11,14,16,18,23,27H,7,9-10,22H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyGONKIZBUJBQLRX-UHFFFAOYSA-N
MW447.49 g/mol
LogP-1.14
Rot. Bonds11

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 19949776) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID19949776
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H29N5O6/c1-11(2)18(20(30)24-9-17(28)25-16(10-27)21(31)32)26-19(29)14(22)7-12-8-23-15-6-4-3-5-13(12)15/h3-6,8,11,14,16,18,23,27H,7,9-10,22H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyGONKIZBUJBQLRX-UHFFFAOYSA-N
XLogP-1.14
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 5-1.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

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-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]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949779
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-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 19944858
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18500362
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18744294
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19948563
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19943805
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 19948414
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 46195164
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19948175

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 19949776) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is GONKIZBUJBQLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-11(2)18(20(30)24-9-17(28)25-16(10-27)21(31)32)26-19(29)14(22)7-12-8-23-15-6-4-3-5-13(12)15/h3-6,8,11,14,16,18,23,27H,7,9-10,22H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 447.49 g/mol, XLogP of -1.14, 11 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]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19949776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).