2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

C23H33N5O6 — CID 19946335

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H33N5O6/c1-12(2)8-18(21(31)28-19(11-29)22(32)26-13(3)23(33)34)27-20(30)16(24)9-14-10-25-17-7-5-4-6-15(14)17/h4-7,10,12-13,16,18-19,25,29H,8-9,11,24H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34)
InChIKeySGJGRYLWERVQQW-UHFFFAOYSA-N
MW475.55 g/mol
LogP-0.37
Rot. Bonds12

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 19946335) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
PubChem CID19946335
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H33N5O6/c1-12(2)8-18(21(31)28-19(11-29)22(32)26-13(3)23(33)34)27-20(30)16(24)9-14-10-25-17-7-5-4-6-15(14)17/h4-7,10,12-13,16,18-19,25,29H,8-9,11,24H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34)
InChIKeySGJGRYLWERVQQW-UHFFFAOYSA-N
XLogP-0.37
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 5-0.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19948371
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-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-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 18743440
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 19946351
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19946355
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 19948291
(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175774210
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300649
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19946219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (CID 19946335) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
The InChIKey is SGJGRYLWERVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-12(2)8-18(21(31)28-19(11-29)22(32)26-13(3)23(33)34)27-20(30)16(24)9-14-10-25-17-7-5-4-6-15(14)17/h4-7,10,12-13,16,18-19,25,29H,8-9,11,24H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid has a molecular weight of 475.55 g/mol, XLogP of -0.37, 12 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]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 19946335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).