4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C18H24N4O7 — CID 18489964

IUPAC4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C18H24N4O7/c19-9-14(23)21-13(8-11-4-2-1-3-5-11)18(29)22-12(6-7-15(24)25)17(28)20-10-16(26)27/h1-5,12-13H,6-10,19H2,(H,20,28)(H,21,23)(H,22,29)(H,24,25)(H,26,27)
InChIKeyCANJFRCPSIZJRG-UHFFFAOYSA-N
MW408.41 g/mol
LogP-1.78
Rot. Bonds12

About 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18489964) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID18489964
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C18H24N4O7/c19-9-14(23)21-13(8-11-4-2-1-3-5-11)18(29)22-12(6-7-15(24)25)17(28)20-10-16(26)27/h1-5,12-13H,6-10,19H2,(H,20,28)(H,21,23)(H,22,29)(H,24,25)(H,26,27)
InChIKeyCANJFRCPSIZJRG-UHFFFAOYSA-N
XLogP-1.78
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 5-1.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 10304407
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486997
4-[(2-aminoacetyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18486991
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697908
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18492200
(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
CID 178064914
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18491541

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18489964) is 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is CANJFRCPSIZJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O7/c19-9-14(23)21-13(8-11-4-2-1-3-5-11)18(29)22-12(6-7-15(24)25)17(28)20-10-16(26)27/h1-5,12-13H,6-10,19H2,(H,20,28)(H,21,23)(H,22,29)(H,24,25)(H,26,27).
What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 408.41 g/mol, XLogP of -1.78, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18489964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).