(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid

C21H20N6O7 — CID 131716029

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C21H20N6O7/c22-16(8-13-4-2-1-3-5-13)20(28)24-17(21(29)30)9-14-11-25(12-23-14)18-7-6-15(26(31)32)10-19(18)27(33)34/h1-7,10-12,16-17H,8-9,22H2,(H,24,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyIFZGGVIIEBQEMP-IRXDYDNUSA-N
MW468.43 g/mol
LogP1.37
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid (PubChem CID 131716029) has the molecular formula C21H20N6O7 and a molecular weight of 468.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
PubChem CID131716029
Molecular FormulaC21H20N6O7
Molecular Weight468.43 g/mol
Exact Mass468.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C21H20N6O7/c22-16(8-13-4-2-1-3-5-13)20(28)24-17(21(29)30)9-14-11-25(12-23-14)18-7-6-15(26(31)32)10-19(18)27(33)34/h1-7,10-12,16-17H,8-9,22H2,(H,24,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyIFZGGVIIEBQEMP-IRXDYDNUSA-N
XLogP1.37
TPSA196.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide
CID 87543176
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 87543175
(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 90471959
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
benzyl N-[(2S)-1-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-[[(3S)-1-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54015402
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
CID 85434662
benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 54382069
(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 11677132
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide
CID 131716024
tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 15673132
benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 11981604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid (CID 131716029) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
The InChIKey is IFZGGVIIEBQEMP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H20N6O7/c22-16(8-13-4-2-1-3-5-13)20(28)24-17(21(29)30)9-14-11-25(12-23-14)18-7-6-15(26(31)32)10-19(18)27(33)34/h1-7,10-12,16-17H,8-9,22H2,(H,24,28)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid has a molecular weight of 468.43 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 131716029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).