2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C25H36N4O9 — CID 22696857

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H36N4O9/c1-14(2)12-18(28-22(34)16(26)8-10-20(30)31)23(35)29-19(13-15-6-4-3-5-7-15)24(36)27-17(25(37)38)9-11-21(32)33/h3-7,14,16-19H,8-13,26H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H,37,38)
InChIKeySNDSADVDSYDBLU-UHFFFAOYSA-N
MW536.58 g/mol
LogP-0.13
Rot. Bonds17

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 22696857) has the molecular formula C25H36N4O9 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID22696857
Molecular FormulaC25H36N4O9
Molecular Weight536.58 g/mol
Exact Mass536.25
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H36N4O9/c1-14(2)12-18(28-22(34)16(26)8-10-20(30)31)23(35)29-19(13-15-6-4-3-5-7-15)24(36)27-17(25(37)38)9-11-21(32)33/h3-7,14,16-19H,8-13,26H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H,37,38)
InChIKeySNDSADVDSYDBLU-UHFFFAOYSA-N
XLogP-0.13
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 5-0.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697985
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22698845
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18237940
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22696863
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 22699979
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696687
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697894
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 22696857) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is SNDSADVDSYDBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O9/c1-14(2)12-18(28-22(34)16(26)8-10-20(30)31)23(35)29-19(13-15-6-4-3-5-7-15)24(36)27-17(25(37)38)9-11-21(32)33/h3-7,14,16-19H,8-13,26H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 536.58 g/mol, XLogP of -0.13, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22696857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).