2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C18H25N5O6 — CID 18489897

IUPAC2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O
InChIInChI=1S/C18H25N5O6/c1-10(18(28)29)21-16(26)13(8-14(20)24)23-17(27)12(22-15(25)9-19)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H2,20,24)(H,21,26)(H,22,25)(H,23,27)(H,28,29)
InChIKeyIZKAVCRROUFCCO-UHFFFAOYSA-N
MW407.43 g/mol
LogP-2.38
Rot. Bonds11

About 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18489897) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID18489897
Molecular FormulaC18H25N5O6
Molecular Weight407.43 g/mol
Exact Mass407.18
IUPAC Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O
InChIInChI=1S/C18H25N5O6/c1-10(18(28)29)21-16(26)13(8-14(20)24)23-17(27)12(22-15(25)9-19)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H2,20,24)(H,21,26)(H,22,25)(H,23,27)(H,28,29)
InChIKeyIZKAVCRROUFCCO-UHFFFAOYSA-N
XLogP-2.38
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18485806
4-[(2-aminoacetyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18486991
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489915
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18490225
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18486389
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 19955212
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 56645828
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18491474
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18489897) is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is IZKAVCRROUFCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O6/c1-10(18(28)29)21-16(26)13(8-14(20)24)23-17(27)12(22-15(25)9-19)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H2,20,24)(H,21,26)(H,22,25)(H,23,27)(H,28,29).
What are the key properties of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 407.43 g/mol, XLogP of -2.38, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18489897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).