(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid

C16H24FN5O7 — CID 162352867

IUPAC(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
SMILESN[C@@H](CC(CCCN(CCCF)C(=O)Cn1ccnc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIInChI=1S/C16H24FN5O7/c17-4-2-7-20(13(23)10-21-8-5-19-16(21)22(28)29)6-1-3-11(14(24)25)9-12(18)15(26)27/h5,8,11-12H,1-4,6-7,9-10,18H2,(H,24,25)(H,26,27)/t11?,12-/m0/s1
InChIKeyPRSWSROROQFZFD-KIYNQFGBSA-N
MW417.39 g/mol
LogP0.26
Rot. Bonds14

About (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid (PubChem CID 162352867) has the molecular formula C16H24FN5O7 and a molecular weight of 417.39 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
PubChem CID162352867
Molecular FormulaC16H24FN5O7
Molecular Weight417.39 g/mol
Exact Mass417.17
IUPAC Name(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
SMILESN[C@@H](CC(CCCN(CCCF)C(=O)Cn1ccnc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIInChI=1S/C16H24FN5O7/c17-4-2-7-20(13(23)10-21-8-5-19-16(21)22(28)29)6-1-3-11(14(24)25)9-12(18)15(26)27/h5,8,11-12H,1-4,6-7,9-10,18H2,(H,24,25)(H,26,27)/t11?,12-/m0/s1
InChIKeyPRSWSROROQFZFD-KIYNQFGBSA-N
XLogP0.26
TPSA181.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid (CID 162352867) is (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid is N[C@@H](CC(CCCN(CCCF)C(=O)Cn1ccnc1[N+](=O)[O-])C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid?
The InChIKey is PRSWSROROQFZFD-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H24FN5O7/c17-4-2-7-20(13(23)10-21-8-5-19-16(21)22(28)29)6-1-3-11(14(24)25)9-12(18)15(26)27/h5,8,11-12H,1-4,6-7,9-10,18H2,(H,24,25)(H,26,27)/t11?,12-/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid has a molecular weight of 417.39 g/mol, XLogP of 0.26, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid is sourced from PubChem (CID 162352867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).