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

C18H24N4O7 — CID 18249311

IUPAC3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N4O7/c1-10(21-14(23)9-20-17(27)12(19)8-15(24)25)16(26)22-13(18(28)29)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)
InChIKeyUXEUVAFAUKVOJT-UHFFFAOYSA-N
MW408.41 g/mol
LogP-1.78
Rot. Bonds11

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

3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249311) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18249311
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N4O7/c1-10(21-14(23)9-20-17(27)12(19)8-15(24)25)16(26)22-13(18(28)29)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)
InChIKeyUXEUVAFAUKVOJT-UHFFFAOYSA-N
XLogP-1.78
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 5-1.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251830
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249490
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-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 10210353
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10124342
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
4-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18246620
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 22705318
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 22705612

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249311) is 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is UXEUVAFAUKVOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O7/c1-10(21-14(23)9-20-17(27)12(19)8-15(24)25)16(26)22-13(18(28)29)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29).
What are the key properties of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 408.41 g/mol, XLogP of -1.78, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).