(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid

C12H19N5O7 — CID 150001627

IUPAC(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H19N5O7/c1-7-14-4-10(17(23)24)16(7)3-2-13-8(5-18)11(20)15-9(6-19)12(21)22/h4,8-9,13,18-19H,2-3,5-6H2,1H3,(H,15,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyDBKKGVAKFIOGAM-IUCAKERBSA-N
MW345.31 g/mol
LogP-2.39
Rot. Bonds10

About (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid (PubChem CID 150001627) has the molecular formula C12H19N5O7 and a molecular weight of 345.31 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid
PubChem CID150001627
Molecular FormulaC12H19N5O7
Molecular Weight345.31 g/mol
Exact Mass345.13
IUPAC Name(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H19N5O7/c1-7-14-4-10(17(23)24)16(7)3-2-13-8(5-18)11(20)15-9(6-19)12(21)22/h4,8-9,13,18-19H,2-3,5-6H2,1H3,(H,15,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyDBKKGVAKFIOGAM-IUCAKERBSA-N
XLogP-2.39
TPSA179.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
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

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid
CID 58402475
N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
CID 5279044
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
CID 5279038
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid (CID 150001627) is (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid is Cc1ncc([N+](=O)[O-])n1CCN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid?
The InChIKey is DBKKGVAKFIOGAM-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19N5O7/c1-7-14-4-10(17(23)24)16(7)3-2-13-8(5-18)11(20)15-9(6-19)12(21)22/h4,8-9,13,18-19H,2-3,5-6H2,1H3,(H,15,20)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid has a molecular weight of 345.31 g/mol, XLogP of -2.39, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 150001627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).