(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid

C26H29N5O9S — CID 22845096

IUPAC(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H29N5O9S/c1-26(2,3)41(39,40)15-18(11-17-7-5-4-6-8-17)24(32)28-21(25(33)34)12-20-14-27-16-29(20)22-10-9-19(30(35)36)13-23(22)31(37)38/h4-10,13-14,16,18,21H,11-12,15H2,1-3H3,(H,28,32)(H,33,34)/t18-,21+/m1/s1
InChIKeyZJQJKZZFKKZNCQ-NQIIRXRSSA-N
MW587.61 g/mol
LogP2.87
Rot. Bonds12

About (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid

(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid (PubChem CID 22845096) has the molecular formula C26H29N5O9S and a molecular weight of 587.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
PubChem CID22845096
Molecular FormulaC26H29N5O9S
Molecular Weight587.61 g/mol
Exact Mass587.17
IUPAC Name(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H29N5O9S/c1-26(2,3)41(39,40)15-18(11-17-7-5-4-6-8-17)24(32)28-21(25(33)34)12-20-14-27-16-29(20)22-10-9-19(30(35)36)13-23(22)31(37)38/h4-10,13-14,16,18,21H,11-12,15H2,1-3H3,(H,28,32)(H,33,34)/t18-,21+/m1/s1
InChIKeyZJQJKZZFKKZNCQ-NQIIRXRSSA-N
XLogP2.87
TPSA204.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

(2R)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91844872
4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid
CID 57008681
(2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 101298741
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 131716029
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
CID 18659799
(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 22864502
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 122689727
tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate
CID 10055610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid (CID 22845096) is (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid is CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
The InChIKey is ZJQJKZZFKKZNCQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H29N5O9S/c1-26(2,3)41(39,40)15-18(11-17-7-5-4-6-8-17)24(32)28-21(25(33)34)12-20-14-27-16-29(20)22-10-9-19(30(35)36)13-23(22)31(37)38/h4-10,13-14,16,18,21H,11-12,15H2,1-3H3,(H,28,32)(H,33,34)/t18-,21+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid has a molecular weight of 587.61 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 22845096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).