2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C23H28N4O5S — CID 18490116

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C23H28N4O5S/c24-13-20(28)25-17(11-15-7-3-1-4-8-15)21(29)26-18(12-16-9-5-2-6-10-16)22(30)27-19(14-33)23(31)32/h1-10,17-19,33H,11-14,24H2,(H,25,28)(H,26,29)(H,27,30)(H,31,32)
InChIKeyFFCOXHRSHJPBFB-UHFFFAOYSA-N
MW472.57 g/mol
LogP-0.10
Rot. Bonds12

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18490116) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18490116
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C23H28N4O5S/c24-13-20(28)25-17(11-15-7-3-1-4-8-15)21(29)26-18(12-16-9-5-2-6-10-16)22(30)27-19(14-33)23(31)32/h1-10,17-19,33H,11-14,24H2,(H,25,28)(H,26,29)(H,27,30)(H,31,32)
InChIKeyFFCOXHRSHJPBFB-UHFFFAOYSA-N
XLogP-0.10
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18486389
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18487219
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220980
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145453649
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18486603

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18490116) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is FFCOXHRSHJPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c24-13-20(28)25-17(11-15-7-3-1-4-8-15)21(29)26-18(12-16-9-5-2-6-10-16)22(30)27-19(14-33)23(31)32/h1-10,17-19,33H,11-14,24H2,(H,25,28)(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 472.57 g/mol, XLogP of -0.10, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18490116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).