2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C22H31N5O6 — CID 19949948

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NCC(=O)O)C(C)O
InChIInChI=1S/C22H31N5O6/c1-11(2)18(22(33)27-19(12(3)28)21(32)25-10-17(29)30)26-20(31)15(23)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,18-19,24,28H,8,10,23H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,29,30)
InChIKeyDGJPOJJWSYSPGS-UHFFFAOYSA-N
MW461.52 g/mol
LogP-0.76
Rot. Bonds11

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 19949948) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
PubChem CID19949948
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NCC(=O)O)C(C)O
InChIInChI=1S/C22H31N5O6/c1-11(2)18(22(33)27-19(12(3)28)21(32)25-10-17(29)30)26-20(31)15(23)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,18-19,24,28H,8,10,23H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,29,30)
InChIKeyDGJPOJJWSYSPGS-UHFFFAOYSA-N
XLogP-0.76
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 5-0.76
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-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19945967
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 19948608
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 19948817
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19944371
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19947610
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 19948577
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19944770
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-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19948578
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19943642
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18301518
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19949954

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 19949948) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NCC(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The InChIKey is DGJPOJJWSYSPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-11(2)18(22(33)27-19(12(3)28)21(32)25-10-17(29)30)26-20(31)15(23)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,18-19,24,28H,8,10,23H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,29,30).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 461.52 g/mol, XLogP of -0.76, 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]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 19949948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).