2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C20H31N3O4 — CID 18232398

IUPAC2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31N3O4/c1-5-13(4)17(23-18(24)16(21)12(2)3)19(25)22-15(20(26)27)11-14-9-7-6-8-10-14/h6-10,12-13,15-17H,5,11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyAPEBUJBRGCMMHP-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.31
Rot. Bonds10

About 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18232398) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID18232398
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31N3O4/c1-5-13(4)17(23-18(24)16(21)12(2)3)19(25)22-15(20(26)27)11-14-9-7-6-8-10-14/h6-10,12-13,15-17H,5,11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyAPEBUJBRGCMMHP-UHFFFAOYSA-N
XLogP1.31
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71352383
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145456285
(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
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18295273
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18237934
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11443812
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748085

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 18232398) is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(N)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is APEBUJBRGCMMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-13(4)17(23-18(24)16(21)12(2)3)19(25)22-15(20(26)27)11-14-9-7-6-8-10-14/h6-10,12-13,15-17H,5,11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18232398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).