3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C22H32N4O7 — CID 18296659

IUPAC3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C22H32N4O7/c1-4-12(2)18(23)21(31)26-15(10-14-8-6-5-7-9-14)20(30)25-16(11-17(27)28)19(29)24-13(3)22(32)33/h5-9,12-13,15-16,18H,4,10-11,23H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)
InChIKeyNRANTHFYEFVCIS-UHFFFAOYSA-N
MW464.52 g/mol
LogP-0.36
Rot. Bonds13

About 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18296659) has the molecular formula C22H32N4O7 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18296659
Molecular FormulaC22H32N4O7
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Name3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C22H32N4O7/c1-4-12(2)18(23)21(31)26-15(10-14-8-6-5-7-9-14)20(30)25-16(11-17(27)28)19(29)24-13(3)22(32)33/h5-9,12-13,15-16,18H,4,10-11,23H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)
InChIKeyNRANTHFYEFVCIS-UHFFFAOYSA-N
XLogP-0.36
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
CID 18296599
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18293671
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18296668
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]-4-methylpentanoyl]amino]butanedioic acid
CID 18296802
(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
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18296671
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221848
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18296904
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]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18500866
4-[(2-amino-3-methylpentanoyl)amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18221710

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18296659) is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is NRANTHFYEFVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O7/c1-4-12(2)18(23)21(31)26-15(10-14-8-6-5-7-9-14)20(30)25-16(11-17(27)28)19(29)24-13(3)22(32)33/h5-9,12-13,15-16,18H,4,10-11,23H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33).
What are the key properties of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 464.52 g/mol, XLogP of -0.36, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18296659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).