2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid

C21H27N3O7 — CID 175419965

IUPAC2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid
SMILESNC(Cc1ccccc1)C(=O)O.O=C(O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O5.C9H11NO2/c15-9(13-8-12(18)19)4-2-1-3-7-14-10(16)5-6-11(14)17;10-8(9(11)12)6-7-4-2-1-3-5-7/h5-6H,1-4,7-8H2,(H,13,15)(H,18,19);1-5,8H,6,10H2,(H,11,12)
InChIKeyUPDYHYLYBKRYSH-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.31
Rot. Bonds11

About 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid

2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid (PubChem CID 175419965) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid
PubChem CID175419965
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid
SMILESNC(Cc1ccccc1)C(=O)O.O=C(O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O5.C9H11NO2/c15-9(13-8-12(18)19)4-2-1-3-7-14-10(16)5-6-11(14)17;10-8(9(11)12)6-7-4-2-1-3-5-7/h5-6H,1-4,7-8H2,(H,13,15)(H,18,19);1-5,8H,6,10H2,(H,11,12)
InChIKeyUPDYHYLYBKRYSH-UHFFFAOYSA-N
XLogP0.31
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
CID 170735798
(2S)-2-amino-3-phenylpropanoic acid;2-[(2-phenylacetyl)amino]acetic acid
CID 160773288
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
N-[2-[[2-[[(2S)-1-[[2-[[(3R)-3,4-diamino-2-methyl-4-oxobutan-2-yl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 170035707
N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 171831100
(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170120296
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid?
The IUPAC name of 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid (CID 175419965) is 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid is NC(Cc1ccccc1)C(=O)O.O=C(O)CNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid?
The InChIKey is UPDYHYLYBKRYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5.C9H11NO2/c15-9(13-8-12(18)19)4-2-1-3-7-14-10(16)5-6-11(14)17;10-8(9(11)12)6-7-4-2-1-3-5-7/h5-6H,1-4,7-8H2,(H,13,15)(H,18,19);1-5,8H,6,10H2,(H,11,12).
What are the key properties of 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid?
2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid has a molecular weight of 433.46 g/mol, XLogP of 0.31, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid is sourced from PubChem (CID 175419965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).