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

C24H35N5O6 — CID 19946355

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C24H35N5O6/c1-12(2)9-19(22(32)29-20(14(4)30)23(33)27-13(3)24(34)35)28-21(31)17(25)10-15-11-26-18-8-6-5-7-16(15)18/h5-8,11-14,17,19-20,26,30H,9-10,25H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35)
InChIKeyBRWUTOFDPKCERO-UHFFFAOYSA-N
MW489.57 g/mol
LogP0.02
Rot. Bonds12

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 19946355) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
PubChem CID19946355
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C24H35N5O6/c1-12(2)9-19(22(32)29-20(14(4)30)23(33)27-13(3)24(34)35)28-21(31)17(25)10-15-11-26-18-8-6-5-7-16(15)18/h5-8,11-14,17,19-20,26,30H,9-10,25H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35)
InChIKeyBRWUTOFDPKCERO-UHFFFAOYSA-N
XLogP0.02
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 50.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 11976076
(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]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19942370
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 19946359
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19946219
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 19948491
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-hydroxypropanoyl]amino]propanoic acid
CID 19946335
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19948623
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
CID 19948641
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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 19949961

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-hydroxybutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 19946355) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]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-hydroxybutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The InChIKey is BRWUTOFDPKCERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6/c1-12(2)9-19(22(32)29-20(14(4)30)23(33)27-13(3)24(34)35)28-21(31)17(25)10-15-11-26-18-8-6-5-7-16(15)18/h5-8,11-14,17,19-20,26,30H,9-10,25H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 489.57 g/mol, XLogP of 0.02, 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-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 19946355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).