2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C23H33N5O8 — CID 22703506

IUPAC2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H33N5O8/c1-12(2)8-14(24)20(32)26-16(10-18(25)29)22(34)27-15(9-13-6-4-3-5-7-13)21(33)28-17(23(35)36)11-19(30)31/h3-7,12,14-17H,8-11,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)
InChIKeyGHEDNIXBTGMZTI-UHFFFAOYSA-N
MW507.54 g/mol
LogP-1.51
Rot. Bonds15

About 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 22703506) has the molecular formula C23H33N5O8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID22703506
Molecular FormulaC23H33N5O8
Molecular Weight507.54 g/mol
Exact Mass507.23
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H33N5O8/c1-12(2)8-14(24)20(32)26-16(10-18(25)29)22(34)27-15(9-13-6-4-3-5-7-13)21(33)28-17(23(35)36)11-19(30)31/h3-7,12,14-17H,8-11,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)
InChIKeyGHEDNIXBTGMZTI-UHFFFAOYSA-N
XLogP-1.51
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 5-1.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10257908
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22703296
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22657315
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18301793
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18299582
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22656340
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18301794
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18299598
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247576
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanedioic acid
CID 175884499
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301984

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 22703506) is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is GHEDNIXBTGMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O8/c1-12(2)8-14(24)20(32)26-16(10-18(25)29)22(34)27-15(9-13-6-4-3-5-7-13)21(33)28-17(23(35)36)11-19(30)31/h3-7,12,14-17H,8-11,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 507.54 g/mol, XLogP of -1.51, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22703506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).