2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C19H27N5O6 — CID 18235496

IUPAC2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27N5O6/c1-11(20)17(27)22-10-16(26)23-13(7-8-15(21)25)18(28)24-14(19(29)30)9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,20H2,1H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30)
InChIKeyYGHDJBRCGFXRDW-UHFFFAOYSA-N
MW421.45 g/mol
LogP-1.99
Rot. Bonds12

About 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18235496) has the molecular formula C19H27N5O6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
PubChem CID18235496
Molecular FormulaC19H27N5O6
Molecular Weight421.45 g/mol
Exact Mass421.20
IUPAC Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27N5O6/c1-11(20)17(27)22-10-16(26)23-13(7-8-15(21)25)18(28)24-14(19(29)30)9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,20H2,1H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30)
InChIKeyYGHDJBRCGFXRDW-UHFFFAOYSA-N
XLogP-1.99
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18236682
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235060
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22654626
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235458
4-amino-5-[[5-amino-1-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264989
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18479871
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175948141
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237861
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
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
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22704961

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18235496) is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YGHDJBRCGFXRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O6/c1-11(20)17(27)22-10-16(26)23-13(7-8-15(21)25)18(28)24-14(19(29)30)9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,20H2,1H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30).
What are the key properties of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 421.45 g/mol, XLogP of -1.99, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18235496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).