2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid

C21H32N4O5 — CID 18296599

IUPAC2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C21H32N4O5/c1-5-12(2)17(22)20(28)25-16(11-15-9-7-6-8-10-15)19(27)23-13(3)18(26)24-14(4)21(29)30/h6-10,12-14,16-17H,5,11,22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30)
InChIKeyXWCFBSQDQPWTSC-UHFFFAOYSA-N
MW420.51 g/mol
LogP0.18
Rot. Bonds11

About 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid (PubChem CID 18296599) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
PubChem CID18296599
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C21H32N4O5/c1-5-12(2)17(22)20(28)25-16(11-15-9-7-6-8-10-15)19(27)23-13(3)18(26)24-14(4)21(29)30/h6-10,12-14,16-17H,5,11,22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30)
InChIKeyXWCFBSQDQPWTSC-UHFFFAOYSA-N
XLogP0.18
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid with MolForge

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Related Compounds

2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18500877
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18296659
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18500866
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18500975
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18293671
5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18500868
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18297709
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 25268061
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10219167
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221848

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid (CID 18296599) is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid is CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid?
The InChIKey is XWCFBSQDQPWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-5-12(2)17(22)20(28)25-16(11-15-9-7-6-8-10-15)19(27)23-13(3)18(26)24-14(4)21(29)30/h6-10,12-14,16-17H,5,11,22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30).
What are the key properties of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid?
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 0.18, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18296599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).