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

C20H27N5O7 — CID 19948576

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

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 19948576) has the molecular formula C20H27N5O7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID19948576
Molecular FormulaC20H27N5O7
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H27N5O7/c1-10(27)17(19(30)23-8-16(28)24-15(9-26)20(31)32)25-18(29)13(21)6-11-7-22-14-5-3-2-4-12(11)14/h2-5,7,10,13,15,17,22,26-27H,6,8-9,21H2,1H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
InChIKeyIQJRISSEJFWZGG-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]-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]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 19949776
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-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 19948577
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-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19948776
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22658616
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19948516
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19944939
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-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19948562
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 19948724

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 19948576) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]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-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CC(O)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-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is IQJRISSEJFWZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O7/c1-10(27)17(19(30)23-8-16(28)24-15(9-26)20(31)32)25-18(29)13(21)6-11-7-22-14-5-3-2-4-12(11)14/h2-5,7,10,13,15,17,22,26-27H,6,8-9,21H2,1H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19948576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).