2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C23H31N5O7 — CID 19943395

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H31N5O7/c1-3-12(2)20(23(34)35)28-18(29)11-26-22(33)17(9-19(30)31)27-21(32)15(24)8-13-10-25-16-7-5-4-6-14(13)16/h4-7,10,12,15,17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,33)(H,27,32)(H,28,29)(H,30,31)(H,34,35)
InChIKeyZVKLLFFUNGUEBJ-UHFFFAOYSA-N
MW489.53 g/mol
LogP-0.27
Rot. Bonds13

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 19943395) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID19943395
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H31N5O7/c1-3-12(2)20(23(34)35)28-18(29)11-26-22(33)17(9-19(30)31)27-21(32)15(24)8-13-10-25-16-7-5-4-6-14(13)16/h4-7,10,12,15,17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,33)(H,27,32)(H,28,29)(H,30,31)(H,34,35)
InChIKeyZVKLLFFUNGUEBJ-UHFFFAOYSA-N
XLogP-0.27
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19945708
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19945230
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19942598
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 145458513
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19945987
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19943805
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19944095
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235558
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19945849
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18234123
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19946107

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 19943395) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is ZVKLLFFUNGUEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-3-12(2)20(23(34)35)28-18(29)11-26-22(33)17(9-19(30)31)27-21(32)15(24)8-13-10-25-16-7-5-4-6-14(13)16/h4-7,10,12,15,17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,33)(H,27,32)(H,28,29)(H,30,31)(H,34,35).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 489.53 g/mol, XLogP of -0.27, 13 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-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19943395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).