4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid

C18H22N4O8 — CID 166919985

IUPAC4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
SMILESO=CNCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H22N4O8/c23-10-19-8-14(24)21-12(7-16(26)27)17(28)20-9-15(25)22-13(18(29)30)6-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,19,23)(H,20,28)(H,21,24)(H,22,25)(H,26,27)(H,29,30)
InChIKeyYVXINXWCANSHKO-UHFFFAOYSA-N
MW422.39 g/mol
LogP-2.38
Rot. Bonds13

About 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid

4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid (PubChem CID 166919985) has the molecular formula C18H22N4O8 and a molecular weight of 422.39 g/mol. Its IUPAC name is 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
PubChem CID166919985
Molecular FormulaC18H22N4O8
Molecular Weight422.39 g/mol
Exact Mass422.14
IUPAC Name4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
SMILESO=CNCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H22N4O8/c23-10-19-8-14(24)21-12(7-16(26)27)17(28)20-9-15(25)22-13(18(29)30)6-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,19,23)(H,20,28)(H,21,24)(H,22,25)(H,26,27)(H,29,30)
InChIKeyYVXINXWCANSHKO-UHFFFAOYSA-N
XLogP-2.38
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
3-[(2-aminoacetyl)amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18486094
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249351
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 78224954
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18487764
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18255436

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid (CID 166919985) is 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid is O=CNCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid?
The InChIKey is YVXINXWCANSHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8/c23-10-19-8-14(24)21-12(7-16(26)27)17(28)20-9-15(25)22-13(18(29)30)6-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,19,23)(H,20,28)(H,21,24)(H,22,25)(H,26,27)(H,29,30).
What are the key properties of 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid?
4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid has a molecular weight of 422.39 g/mol, XLogP of -2.38, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 166919985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).