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

C21H29N5O8 — CID 18486997

IUPAC5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C21H29N5O8/c22-11-17(28)24-13(7-9-18(29)30)19(31)26-15(10-12-4-2-1-3-5-12)20(32)25-14(21(33)34)6-8-16(23)27/h1-5,13-15H,6-11,22H2,(H2,23,27)(H,24,28)(H,25,32)(H,26,31)(H,29,30)(H,33,34)
InChIKeyIUWOOWWOMAZRIY-UHFFFAOYSA-N
MW479.49 g/mol
LogP-2.14
Rot. Bonds15

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

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18486997) has the molecular formula C21H29N5O8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID18486997
Molecular FormulaC21H29N5O8
Molecular Weight479.49 g/mol
Exact Mass479.20
IUPAC Name5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C21H29N5O8/c22-11-17(28)24-13(7-9-18(29)30)19(31)26-15(10-12-4-2-1-3-5-12)20(32)25-14(21(33)34)6-8-16(23)27/h1-5,13-15H,6-11,22H2,(H2,23,27)(H,24,28)(H,25,32)(H,26,31)(H,29,30)(H,33,34)
InChIKeyIUWOOWWOMAZRIY-UHFFFAOYSA-N
XLogP-2.14
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 5-2.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486202
(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-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18487219
4-[(2-aminoacetyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18486991
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18489964
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265495
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18492366
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
4-amino-5-[[6-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697251

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 18486997) is 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is IUWOOWWOMAZRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O8/c22-11-17(28)24-13(7-9-18(29)30)19(31)26-15(10-12-4-2-1-3-5-12)20(32)25-14(21(33)34)6-8-16(23)27/h1-5,13-15H,6-11,22H2,(H2,23,27)(H,24,28)(H,25,32)(H,26,31)(H,29,30)(H,33,34).
What are the key properties of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 479.49 g/mol, XLogP of -2.14, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18486997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).