2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C20H30N4O6 — CID 18294518

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N4O6/c1-3-12(2)17(21)19(28)22-10-16(26)23-15(11-25)18(27)24-14(20(29)30)9-13-7-5-4-6-8-13/h4-8,12,14-15,17,25H,3,9-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeyONXXLIJQONUAFY-UHFFFAOYSA-N
MW422.48 g/mol
LogP-1.23
Rot. Bonds12

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18294518) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18294518
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N4O6/c1-3-12(2)17(21)19(28)22-10-16(26)23-15(11-25)18(27)24-14(20(29)30)9-13-7-5-4-6-8-13/h4-8,12,14-15,17,25H,3,9-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeyONXXLIJQONUAFY-UHFFFAOYSA-N
XLogP-1.23
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18294480
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-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18502355
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18294121
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18500877
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18296904
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748085
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18296918
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18294510
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297774
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 71426902

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 18294518) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ONXXLIJQONUAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6/c1-3-12(2)17(21)19(28)22-10-16(26)23-15(11-25)18(27)24-14(20(29)30)9-13-7-5-4-6-8-13/h4-8,12,14-15,17,25H,3,9-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 422.48 g/mol, XLogP of -1.23, 12 rotatable bonds, 6 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]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18294518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).