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

C22H31N5O6 — CID 18298351

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C22H31N5O6/c1-3-12(2)19(23)21(31)27-16(8-13-9-24-15-7-5-4-6-14(13)15)20(30)25-10-18(29)26-17(11-28)22(32)33/h4-7,9,12,16-17,19,24,28H,3,8,10-11,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)(H,32,33)
InChIKeyJEADHKQYSBCIAA-UHFFFAOYSA-N
MW461.52 g/mol
LogP-0.75
Rot. Bonds12

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18298351) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID18298351
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C22H31N5O6/c1-3-12(2)19(23)21(31)27-16(8-13-9-24-15-7-5-4-6-14(13)15)20(30)25-10-18(29)26-17(11-28)22(32)33/h4-7,9,12,16-17,19,24,28H,3,8,10-11,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)(H,32,33)
InChIKeyJEADHKQYSBCIAA-UHFFFAOYSA-N
XLogP-0.75
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18298340
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18298349
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18239483
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297753
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
CID 18298347
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18221927
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18298311
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18295717
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19941013
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502149
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 22705574
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18294542

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18298351) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is JEADHKQYSBCIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-3-12(2)19(23)21(31)27-16(8-13-9-24-15-7-5-4-6-14(13)15)20(30)25-10-18(29)26-17(11-28)22(32)33/h4-7,9,12,16-17,19,24,28H,3,8,10-11,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 461.52 g/mol, XLogP of -0.75, 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-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18298351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).