(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid

C16H20N2O6 — CID 173435460

IUPAC(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,12-13H,7-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t12-,13?/m1/s1
InChIKeyALKFYDQGZGCQKC-PZORYLMUSA-N
MW336.34 g/mol
LogP0.17
Rot. Bonds9

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

(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid (PubChem CID 173435460) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
PubChem CID173435460
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,12-13H,7-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t12-,13?/m1/s1
InChIKeyALKFYDQGZGCQKC-PZORYLMUSA-N
XLogP0.17
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18237940
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10483007
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22696857
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
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
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid?
The IUPAC name of (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid (CID 173435460) is (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid is CC(=O)NC(Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid?
The InChIKey is ALKFYDQGZGCQKC-PZORYLMUSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,12-13H,7-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t12-,13?/m1/s1.
What are the key properties of (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid?
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid has a molecular weight of 336.34 g/mol, XLogP of 0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid is sourced from PubChem (CID 173435460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).