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

C20H29N3O6 — CID 18223231

IUPAC2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-3-12(2)17(19(27)22-15(20(28)29)9-10-16(24)25)23-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)
InChIKeyKRYSMKKRRRWOCZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.52
Rot. Bonds12

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

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18223231) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
PubChem CID18223231
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-3-12(2)17(19(27)22-15(20(28)29)9-10-16(24)25)23-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)
InChIKeyKRYSMKKRRRWOCZ-UHFFFAOYSA-N
XLogP0.52
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22706284
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18250210
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18256674
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10284218
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18306132
(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
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10306073

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 18223231) is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is KRYSMKKRRRWOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-3-12(2)17(19(27)22-15(20(28)29)9-10-16(24)25)23-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 407.47 g/mol, XLogP of 0.52, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18223231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).